REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g3n_1_A DATA FIRST_RESID 139 DATA SEQUENCE DYNGQAKCML EKVGNWNFDI FLFDRLTNGN SLVSLTFHLF SLHGLIEYFH DATA SEQUENCE LDMMKLRRFL VMIQEDYHSQ NPYHNAVHAA DVTQAMHCYL KEPKLANSVT DATA SEQUENCE PWDILLSLIA AATHDLDHPG VNQPFLIKTN HYLATLYKNT SVLENHHWRS DATA SEQUENCE AVGLLRESGL FSHLPLESRQ QMETQIGALI LATDISRQNE YLSLFRSHLD DATA SEQUENCE RGDLCLEDTR HRHLVLQMAL KCADICNPCR TWELSKQWSE KVTEEFFHQG DATA SEQUENCE DIEKKYHLGV SPLCDRHTES IANIQIGFMT YLVEPLFTEW ARFSNTRLSQ DATA SEQUENCE TMLGHVGLNK ASWKGLQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 139 D HA 0.000 nan 4.640 nan 0.000 0.175 139 D C 0.000 176.320 176.300 0.033 0.000 2.045 139 D CA 0.000 54.031 54.000 0.051 0.000 0.868 139 D CB 0.000 40.822 40.800 0.037 0.000 0.688 140 Y N 2.447 122.726 120.300 -0.037 0.000 2.224 140 Y HA 0.019 4.572 4.550 0.006 0.000 0.289 140 Y C 2.007 177.876 175.900 -0.052 0.000 1.146 140 Y CA 1.269 59.341 58.100 -0.047 0.000 1.182 140 Y CB -0.632 37.792 38.460 -0.059 0.000 0.983 140 Y HN 0.104 nan 8.280 nan 0.000 0.524 141 N N -0.322 118.452 118.700 0.123 0.000 2.521 141 N HA -0.026 4.718 4.740 0.005 0.000 0.188 141 N C 1.835 177.364 175.510 0.032 0.000 1.146 141 N CA 0.942 54.016 53.050 0.039 0.000 0.893 141 N CB -0.113 38.381 38.487 0.011 0.000 0.975 141 N HN 0.480 nan 8.380 nan 0.000 0.451 142 G N 0.204 109.024 108.800 0.033 0.000 2.719 142 G HA2 -0.082 3.881 3.960 0.005 0.000 0.211 142 G HA3 -0.082 3.881 3.960 0.005 0.000 0.211 142 G C 1.364 176.276 174.900 0.020 0.000 1.140 142 G CA -0.019 45.094 45.100 0.022 0.000 0.790 142 G HN 0.267 nan 8.290 nan 0.000 0.529 143 Q N 0.224 120.030 119.800 0.011 0.000 2.331 143 Q HA 0.300 4.644 4.340 0.005 0.000 0.203 143 Q C 2.744 178.778 176.000 0.056 0.000 0.944 143 Q CA 0.679 56.487 55.803 0.008 0.000 0.892 143 Q CB 0.114 28.832 28.738 -0.033 0.000 0.983 143 Q HN 0.410 nan 8.270 nan 0.000 0.482 144 A N 1.628 124.497 122.820 0.081 0.000 1.898 144 A HA -0.175 4.149 4.320 0.005 0.000 0.216 144 A C 1.892 179.616 177.584 0.233 0.000 1.181 144 A CA 1.173 53.326 52.037 0.193 0.000 0.620 144 A CB -0.190 18.855 19.000 0.075 0.000 0.819 144 A HN 0.122 nan 8.150 nan 0.000 0.442 145 K N -0.708 119.769 120.400 0.128 0.000 2.074 145 K HA -0.195 4.128 4.320 0.005 0.000 0.209 145 K C 2.087 178.722 176.600 0.059 0.000 1.048 145 K CA 1.613 57.954 56.287 0.090 0.000 0.926 145 K CB -0.487 32.053 32.500 0.067 0.000 0.713 145 K HN 0.571 nan 8.250 nan 0.000 0.444 146 C N 0.675 120.009 119.300 0.057 0.000 2.425 146 C HA -0.076 4.387 4.460 0.005 0.000 0.277 146 C C 2.631 177.647 174.990 0.043 0.000 1.280 146 C CA 0.646 59.688 59.018 0.040 0.000 1.744 146 C CB -0.592 27.165 27.740 0.028 0.000 1.989 146 C HN 0.493 nan 8.230 nan 0.000 0.491 147 M N 0.160 119.801 119.600 0.068 0.000 2.149 147 M HA -0.145 4.339 4.480 0.005 0.000 0.261 147 M C 1.920 178.291 176.300 0.118 0.000 1.064 147 M CA 1.690 57.036 55.300 0.076 0.000 1.102 147 M CB -0.480 32.160 32.600 0.067 0.000 1.369 147 M HN 0.369 nan 8.290 nan 0.000 0.408 148 L N -0.214 120.996 121.223 -0.022 0.000 2.450 148 L HA -0.169 4.174 4.340 0.005 0.000 0.224 148 L C 1.889 178.632 176.870 -0.211 0.000 1.149 148 L CA 0.832 55.496 54.840 -0.294 0.000 0.816 148 L CB -0.638 41.059 42.059 -0.603 0.000 0.932 148 L HN 0.382 nan 8.230 nan 0.000 0.449 149 E N 0.267 120.441 120.200 -0.044 0.000 2.358 149 E HA -0.110 4.243 4.350 0.005 0.000 0.195 149 E C 0.993 177.618 176.600 0.042 0.000 1.010 149 E CA 0.617 57.029 56.400 0.019 0.000 0.856 149 E CB 0.198 29.921 29.700 0.038 0.000 0.795 149 E HN 0.408 nan 8.360 nan 0.000 0.504 150 K N 0.719 121.155 120.400 0.060 0.000 2.618 150 K HA 0.127 4.450 4.320 0.005 0.000 0.207 150 K C 0.966 177.632 176.600 0.111 0.000 1.058 150 K CA -0.105 56.245 56.287 0.104 0.000 1.086 150 K CB 1.156 33.732 32.500 0.126 0.000 0.827 150 K HN -0.092 nan 8.250 nan 0.000 0.481 151 V N 0.465 120.338 119.914 -0.068 0.000 2.867 151 V HA -0.106 4.017 4.120 0.005 0.000 0.260 151 V C 1.496 177.492 176.094 -0.163 0.000 1.099 151 V CA 2.036 64.090 62.300 -0.410 0.000 1.122 151 V CB -0.073 31.432 31.823 -0.531 0.000 0.708 151 V HN 0.520 nan 8.190 nan 0.000 0.490 152 G N -0.381 108.467 108.800 0.079 0.000 3.141 152 G HA2 0.023 3.986 3.960 0.005 0.000 0.218 152 G HA3 0.023 3.986 3.960 0.005 0.000 0.218 152 G C 0.553 175.554 174.900 0.167 0.000 1.170 152 G CA -0.330 44.891 45.100 0.201 0.000 0.769 152 G HN 0.449 nan 8.290 nan 0.000 0.546 153 N N 0.354 119.150 118.700 0.160 0.000 2.488 153 N HA 0.033 4.776 4.740 0.005 0.000 0.274 153 N C 0.508 176.173 175.510 0.258 0.000 1.111 153 N CA -0.613 52.562 53.050 0.209 0.000 0.974 153 N CB 0.935 39.536 38.487 0.189 0.000 1.089 153 N HN 0.314 nan 8.380 nan 0.000 0.465 154 W N 3.350 124.710 121.300 0.099 0.000 2.392 154 W HA -0.053 4.609 4.660 0.004 0.000 0.279 154 W C 0.087 176.665 176.519 0.098 0.000 1.225 154 W CA 0.596 57.996 57.345 0.092 0.000 1.233 154 W CB 0.356 29.885 29.460 0.115 0.000 1.122 154 W HN 0.500 nan 8.180 nan 0.000 0.561 155 N N 0.760 119.509 118.700 0.082 0.000 2.313 155 N HA -0.042 4.702 4.740 0.005 0.000 0.207 155 N C -0.265 175.229 175.510 -0.027 0.000 1.141 155 N CA 0.032 53.065 53.050 -0.028 0.000 0.830 155 N CB -0.877 37.643 38.487 0.055 0.000 1.008 155 N HN -0.041 nan 8.380 nan 0.000 0.481 156 F N 2.082 121.936 119.950 -0.159 0.000 2.629 156 F HA -0.071 4.459 4.527 0.004 0.000 0.377 156 F C 0.779 176.481 175.800 -0.163 0.000 1.101 156 F CA -0.116 57.791 58.000 -0.155 0.000 1.301 156 F CB 0.565 39.450 39.000 -0.191 0.000 1.062 156 F HN -0.071 nan 8.300 nan 0.000 0.583 157 D N 6.624 126.621 120.400 -0.670 0.000 2.479 157 D HA 0.056 4.700 4.640 0.005 0.000 0.218 157 D C 0.985 176.998 176.300 -0.478 0.000 1.131 157 D CA -0.188 53.562 54.000 -0.416 0.000 0.916 157 D CB 0.255 40.885 40.800 -0.284 0.000 1.022 157 D HN 0.611 nan 8.370 nan 0.000 0.515 158 I N 3.404 123.808 120.570 -0.276 0.000 2.361 158 I HA -0.171 4.002 4.170 0.005 0.000 0.251 158 I C 1.379 177.382 176.117 -0.191 0.000 1.133 158 I CA 1.280 62.502 61.300 -0.130 0.000 1.413 158 I CB -0.169 37.758 38.000 -0.122 0.000 1.073 158 I HN 0.252 nan 8.210 nan 0.000 0.424 159 F N -0.487 119.396 119.950 -0.111 0.000 2.134 159 F HA -0.186 4.344 4.527 0.005 0.000 0.299 159 F C 2.223 177.953 175.800 -0.117 0.000 1.097 159 F CA 1.407 59.310 58.000 -0.162 0.000 1.264 159 F CB -1.222 37.614 39.000 -0.274 0.000 1.001 159 F HN 0.126 nan 8.300 nan 0.000 0.479 160 L N -0.555 120.698 121.223 0.050 0.000 2.027 160 L HA -0.182 4.161 4.340 0.005 0.000 0.206 160 L C 2.224 179.100 176.870 0.010 0.000 1.074 160 L CA 1.614 56.452 54.840 -0.003 0.000 0.745 160 L CB -1.308 40.714 42.059 -0.061 0.000 0.898 160 L HN 0.116 nan 8.230 nan 0.000 0.433 161 F N 0.825 120.680 119.950 -0.158 0.000 2.154 161 F HA -0.277 4.253 4.527 0.006 0.000 0.301 161 F C 2.221 178.001 175.800 -0.033 0.000 1.087 161 F CA 2.163 60.106 58.000 -0.095 0.000 1.274 161 F CB -0.535 38.428 39.000 -0.061 0.000 1.009 161 F HN 0.407 nan 8.300 nan 0.000 0.485 162 D N -0.991 119.377 120.400 -0.053 0.000 2.224 162 D HA -0.087 4.556 4.640 0.005 0.000 0.205 162 D C 2.348 178.574 176.300 -0.123 0.000 0.965 162 D CA 0.803 54.732 54.000 -0.119 0.000 0.852 162 D CB 0.002 40.787 40.800 -0.025 0.000 0.947 162 D HN 0.189 nan 8.370 nan 0.000 0.494 163 R N -0.403 120.053 120.500 -0.073 0.000 2.062 163 R HA 0.032 4.375 4.340 0.005 0.000 0.229 163 R C 2.329 178.586 176.300 -0.072 0.000 1.128 163 R CA 0.737 56.803 56.100 -0.057 0.000 0.960 163 R CB -0.189 30.099 30.300 -0.021 0.000 0.855 163 R HN 0.272 nan 8.270 nan 0.000 0.432 164 L N 0.239 121.414 121.223 -0.080 0.000 2.131 164 L HA -0.125 4.219 4.340 0.005 0.000 0.210 164 L C 2.201 178.988 176.870 -0.139 0.000 1.092 164 L CA 1.563 56.374 54.840 -0.048 0.000 0.759 164 L CB -0.586 41.443 42.059 -0.050 0.000 0.903 164 L HN 0.363 nan 8.230 nan 0.000 0.435 165 T N -4.708 109.680 114.554 -0.278 0.000 3.107 165 T HA 0.111 4.464 4.350 0.005 0.000 0.249 165 T C 0.591 175.174 174.700 -0.194 0.000 1.096 165 T CA 0.030 61.958 62.100 -0.285 0.000 1.012 165 T CB -0.387 68.203 68.868 -0.463 0.000 0.977 165 T HN 0.413 nan 8.240 nan 0.000 0.527 166 N N 0.894 119.497 118.700 -0.161 0.000 2.783 166 N HA -0.119 4.625 4.740 0.005 0.000 0.247 166 N C 0.688 176.133 175.510 -0.108 0.000 1.089 166 N CA 0.374 53.347 53.050 -0.129 0.000 0.690 166 N CB -1.557 36.853 38.487 -0.128 0.000 0.991 166 N HN 0.859 nan 8.380 nan 0.000 0.552 167 G N -0.109 108.625 108.800 -0.111 0.000 2.182 167 G HA2 -0.352 3.612 3.960 0.005 0.000 0.248 167 G HA3 -0.352 3.612 3.960 0.005 0.000 0.248 167 G C 0.105 174.956 174.900 -0.082 0.000 1.042 167 G CA 0.305 45.356 45.100 -0.081 0.000 0.775 167 G HN 0.661 nan 8.290 nan 0.000 0.501 168 N N -0.010 118.617 118.700 -0.121 0.000 2.282 168 N HA 0.116 4.859 4.740 0.005 0.000 0.240 168 N C 2.202 177.662 175.510 -0.083 0.000 1.182 168 N CA 0.736 53.727 53.050 -0.098 0.000 0.874 168 N CB 0.169 38.587 38.487 -0.114 0.000 1.126 168 N HN 0.486 nan 8.380 nan 0.000 0.516 169 S N 0.474 116.130 115.700 -0.073 0.000 2.359 169 S HA -0.188 4.285 4.470 0.005 0.000 0.224 169 S C 1.944 176.658 174.600 0.189 0.000 1.035 169 S CA 0.633 58.898 58.200 0.108 0.000 1.018 169 S CB -0.460 62.859 63.200 0.199 0.000 0.876 169 S HN 0.284 nan 8.310 nan 0.000 0.448 170 L N 1.870 123.128 121.223 0.059 0.000 1.970 170 L HA -0.047 4.296 4.340 0.005 0.000 0.212 170 L C 2.595 179.504 176.870 0.064 0.000 1.071 170 L CA 1.734 56.591 54.840 0.027 0.000 0.751 170 L CB -0.899 41.134 42.059 -0.043 0.000 0.889 170 L HN 0.263 nan 8.230 nan 0.000 0.432 171 V N -1.160 118.782 119.914 0.047 0.000 2.255 171 V HA -0.316 3.807 4.120 0.005 0.000 0.247 171 V C 2.742 178.918 176.094 0.136 0.000 1.051 171 V CA 2.022 64.359 62.300 0.061 0.000 1.018 171 V CB -0.802 31.030 31.823 0.015 0.000 0.641 171 V HN 0.635 nan 8.190 nan 0.000 0.445 172 S N -0.646 115.137 115.700 0.139 0.000 2.356 172 S HA -0.194 4.280 4.470 0.005 0.000 0.223 172 S C 1.947 176.752 174.600 0.341 0.000 1.032 172 S CA 2.168 60.501 58.200 0.221 0.000 1.005 172 S CB -0.340 62.969 63.200 0.183 0.000 0.867 172 S HN 0.468 nan 8.310 nan 0.000 0.449 173 L N 0.742 122.172 121.223 0.345 0.000 2.027 173 L HA -0.040 4.303 4.340 0.005 0.000 0.206 173 L C 2.413 179.368 176.870 0.141 0.000 1.074 173 L CA 1.958 56.882 54.840 0.140 0.000 0.745 173 L CB -0.807 41.248 42.059 -0.006 0.000 0.898 173 L HN 0.281 nan 8.230 nan 0.000 0.433 174 T N -0.541 114.103 114.554 0.149 0.000 2.821 174 T HA -0.211 4.142 4.350 0.005 0.000 0.267 174 T C 1.571 176.394 174.700 0.205 0.000 1.046 174 T CA 1.751 63.950 62.100 0.164 0.000 1.139 174 T CB -0.494 68.433 68.868 0.099 0.000 0.871 174 T HN 0.364 nan 8.240 nan 0.000 0.454 175 F N 1.372 121.350 119.950 0.047 0.000 2.134 175 F HA -0.176 4.354 4.527 0.005 0.000 0.299 175 F C 2.556 178.446 175.800 0.149 0.000 1.097 175 F CA 1.545 59.562 58.000 0.029 0.000 1.264 175 F CB -0.207 38.806 39.000 0.023 0.000 1.001 175 F HN 0.281 nan 8.300 nan 0.000 0.479 176 H N 0.513 119.777 119.070 0.322 0.000 2.353 176 H HA -0.134 4.425 4.556 0.005 0.000 0.300 176 H C 2.210 177.597 175.328 0.099 0.000 1.090 176 H CA 2.035 58.203 56.048 0.199 0.000 1.327 176 H CB -0.340 29.485 29.762 0.104 0.000 1.383 176 H HN 0.335 nan 8.280 nan 0.000 0.508 177 L N -0.322 120.984 121.223 0.138 0.000 2.131 177 L HA -0.177 4.166 4.340 0.005 0.000 0.210 177 L C 2.552 179.547 176.870 0.209 0.000 1.092 177 L CA 0.748 55.648 54.840 0.101 0.000 0.759 177 L CB -0.552 41.598 42.059 0.152 0.000 0.903 177 L HN 0.152 nan 8.230 nan 0.000 0.435 178 F N -0.202 119.733 119.950 -0.025 0.000 2.134 178 F HA -0.230 4.300 4.527 0.005 0.000 0.299 178 F C 2.984 178.739 175.800 -0.075 0.000 1.097 178 F CA 1.681 59.659 58.000 -0.037 0.000 1.264 178 F CB -0.714 38.182 39.000 -0.174 0.000 1.001 178 F HN 0.014 nan 8.300 nan 0.000 0.479 179 S N -0.113 115.596 115.700 0.015 0.000 2.355 179 S HA -0.152 4.321 4.470 0.005 0.000 0.222 179 S C 2.132 176.655 174.600 -0.128 0.000 1.031 179 S CA 1.005 59.163 58.200 -0.069 0.000 0.993 179 S CB -0.628 62.531 63.200 -0.069 0.000 0.859 179 S HN 0.237 nan 8.310 nan 0.000 0.453 180 L N 1.840 122.913 121.223 -0.250 0.000 2.079 180 L HA -0.034 4.309 4.340 0.005 0.000 0.210 180 L C 1.875 178.612 176.870 -0.221 0.000 1.081 180 L CA 2.005 56.666 54.840 -0.298 0.000 0.752 180 L CB -0.867 40.929 42.059 -0.439 0.000 0.896 180 L HN 0.469 nan 8.230 nan 0.000 0.433 181 H N -0.575 118.476 119.070 -0.032 0.000 2.526 181 H HA 0.266 4.826 4.556 0.007 0.000 0.274 181 H C 1.421 176.773 175.328 0.040 0.000 0.999 181 H CA 0.580 56.647 56.048 0.031 0.000 1.157 181 H CB -0.120 29.660 29.762 0.030 0.000 1.407 181 H HN 0.466 nan 8.280 nan 0.000 0.568 182 G N 1.531 110.345 108.800 0.024 0.000 2.203 182 G HA2 -0.301 3.663 3.960 0.005 0.000 0.263 182 G HA3 -0.301 3.663 3.960 0.005 0.000 0.263 182 G C 1.273 176.138 174.900 -0.060 0.000 1.012 182 G CA 0.577 45.599 45.100 -0.129 0.000 0.749 182 G HN 0.431 nan 8.290 nan 0.000 0.512 183 L N -0.715 120.576 121.223 0.113 0.000 2.201 183 L HA 0.010 4.354 4.340 0.005 0.000 0.212 183 L C 2.960 179.992 176.870 0.270 0.000 1.105 183 L CA 1.214 56.195 54.840 0.235 0.000 0.775 183 L CB -0.469 41.546 42.059 -0.073 0.000 0.913 183 L HN 0.416 nan 8.230 nan 0.000 0.440 184 I N 0.142 120.809 120.570 0.161 0.000 2.179 184 I HA -0.281 3.893 4.170 0.005 0.000 0.242 184 I C 2.434 178.624 176.117 0.121 0.000 1.088 184 I CA 1.519 62.910 61.300 0.152 0.000 1.357 184 I CB -0.235 37.800 38.000 0.058 0.000 1.051 184 I HN 0.280 nan 8.210 nan 0.000 0.409 185 E N 0.098 120.306 120.200 0.014 0.000 2.028 185 E HA -0.212 4.142 4.350 0.005 0.000 0.191 185 E C 2.206 178.787 176.600 -0.032 0.000 0.988 185 E CA 1.336 57.729 56.400 -0.012 0.000 0.799 185 E CB -0.326 29.287 29.700 -0.145 0.000 0.755 185 E HN 0.468 nan 8.360 nan 0.000 0.447 186 Y N -0.756 119.456 120.300 -0.148 0.000 2.181 186 Y HA -0.234 4.319 4.550 0.006 0.000 0.284 186 Y C 1.278 176.734 175.900 -0.740 0.000 1.179 186 Y CA 0.444 58.276 58.100 -0.445 0.000 1.179 186 Y CB 0.030 38.163 38.460 -0.544 0.000 0.973 186 Y HN 0.053 nan 8.280 nan 0.000 0.519 187 F N -1.714 118.282 119.950 0.077 0.000 2.668 187 F HA 0.225 4.755 4.527 0.006 0.000 0.301 187 F C -0.120 175.775 175.800 0.157 0.000 1.106 187 F CA -0.619 57.420 58.000 0.066 0.000 1.289 187 F CB -0.343 38.836 39.000 0.297 0.000 1.006 187 F HN 0.040 nan 8.300 nan 0.000 0.535 188 H N 0.213 119.481 119.070 0.329 0.000 2.604 188 H HA -0.175 4.384 4.556 0.005 0.000 0.321 188 H C 0.095 175.481 175.328 0.096 0.000 1.132 188 H CA 0.152 56.310 56.048 0.183 0.000 1.129 188 H CB -1.795 28.063 29.762 0.160 0.000 1.526 188 H HN 0.285 nan 8.280 nan 0.000 0.415 189 L N 1.176 122.531 121.223 0.220 0.000 2.367 189 L HA 0.096 4.439 4.340 0.005 0.000 0.275 189 L C 1.216 178.097 176.870 0.019 0.000 1.129 189 L CA -0.000 54.900 54.840 0.099 0.000 0.839 189 L CB 0.657 42.799 42.059 0.137 0.000 1.133 189 L HN 0.166 nan 8.230 nan 0.000 0.453 190 D N 4.192 124.562 120.400 -0.050 0.000 2.338 190 D HA 0.070 4.713 4.640 0.005 0.000 0.255 190 D C 0.993 177.303 176.300 0.016 0.000 1.237 190 D CA -0.078 53.906 54.000 -0.027 0.000 0.883 190 D CB 1.157 41.923 40.800 -0.056 0.000 1.087 190 D HN 0.468 nan 8.370 nan 0.000 0.485 191 M N 3.005 122.647 119.600 0.070 0.000 2.267 191 M HA -0.194 4.290 4.480 0.005 0.000 0.263 191 M C 1.808 178.215 176.300 0.179 0.000 1.063 191 M CA 1.081 56.480 55.300 0.165 0.000 1.090 191 M CB -0.060 32.690 32.600 0.249 0.000 1.392 191 M HN 0.509 nan 8.290 nan 0.000 0.422 192 M N -0.094 119.563 119.600 0.094 0.000 2.123 192 M HA -0.132 4.351 4.480 0.005 0.000 0.263 192 M C 1.915 178.255 176.300 0.066 0.000 1.069 192 M CA 1.653 56.995 55.300 0.069 0.000 1.133 192 M CB -0.978 31.644 32.600 0.037 0.000 1.356 192 M HN 0.209 nan 8.290 nan 0.000 0.415 193 K N 0.242 120.664 120.400 0.037 0.000 2.148 193 K HA -0.130 4.194 4.320 0.005 0.000 0.204 193 K C 1.964 178.591 176.600 0.044 0.000 1.050 193 K CA 0.830 57.129 56.287 0.020 0.000 0.942 193 K CB -0.275 32.202 32.500 -0.038 0.000 0.724 193 K HN 0.102 nan 8.250 nan 0.000 0.446 194 L N 1.435 122.686 121.223 0.047 0.000 2.056 194 L HA -0.113 4.230 4.340 0.005 0.000 0.207 194 L C 2.323 179.298 176.870 0.176 0.000 1.078 194 L CA 1.577 56.448 54.840 0.052 0.000 0.749 194 L CB -0.328 41.698 42.059 -0.054 0.000 0.901 194 L HN 0.013 nan 8.230 nan 0.000 0.433 195 R N -0.656 119.982 120.500 0.230 0.000 2.075 195 R HA -0.140 4.203 4.340 0.005 0.000 0.232 195 R C 2.450 178.808 176.300 0.095 0.000 1.126 195 R CA 1.395 57.597 56.100 0.170 0.000 0.963 195 R CB -0.139 30.203 30.300 0.069 0.000 0.858 195 R HN 0.316 nan 8.270 nan 0.000 0.435 196 R N -0.408 120.149 120.500 0.094 0.000 2.094 196 R HA -0.191 4.152 4.340 0.005 0.000 0.239 196 R C 2.192 178.555 176.300 0.105 0.000 1.137 196 R CA 2.070 58.217 56.100 0.079 0.000 0.943 196 R CB -0.597 29.750 30.300 0.078 0.000 0.850 196 R HN 0.217 nan 8.270 nan 0.000 0.433 197 F N 1.437 121.381 119.950 -0.010 0.000 2.069 197 F HA -0.188 4.342 4.527 0.005 0.000 0.298 197 F C 1.814 177.614 175.800 0.000 0.000 1.113 197 F CA 1.547 59.541 58.000 -0.011 0.000 1.214 197 F CB -0.389 38.585 39.000 -0.043 0.000 0.978 197 F HN -0.074 nan 8.300 nan 0.000 0.474 198 L N -0.741 120.398 121.223 -0.141 0.000 2.131 198 L HA -0.208 4.135 4.340 0.005 0.000 0.210 198 L C 2.363 179.144 176.870 -0.148 0.000 1.092 198 L CA 0.903 55.611 54.840 -0.221 0.000 0.759 198 L CB -0.833 41.201 42.059 -0.041 0.000 0.903 198 L HN 0.058 nan 8.230 nan 0.000 0.435 199 V N -0.369 119.502 119.914 -0.072 0.000 2.379 199 V HA -0.265 3.859 4.120 0.005 0.000 0.245 199 V C 2.475 178.537 176.094 -0.053 0.000 1.044 199 V CA 1.597 63.871 62.300 -0.043 0.000 1.036 199 V CB -0.295 31.517 31.823 -0.018 0.000 0.664 199 V HN 0.382 nan 8.190 nan 0.000 0.453 200 M N -0.805 118.750 119.600 -0.075 0.000 2.149 200 M HA -0.186 4.297 4.480 0.005 0.000 0.261 200 M C 2.130 178.370 176.300 -0.099 0.000 1.064 200 M CA 2.011 57.272 55.300 -0.064 0.000 1.102 200 M CB -0.505 32.072 32.600 -0.039 0.000 1.369 200 M HN 0.283 nan 8.290 nan 0.000 0.408 201 I N -0.229 120.223 120.570 -0.198 0.000 2.163 201 I HA -0.318 3.855 4.170 0.005 0.000 0.240 201 I C 2.691 178.836 176.117 0.046 0.000 1.081 201 I CA 1.519 62.725 61.300 -0.157 0.000 1.353 201 I CB -0.560 37.280 38.000 -0.266 0.000 1.054 201 I HN 0.406 nan 8.210 nan 0.000 0.407 202 Q N 0.768 120.602 119.800 0.057 0.000 2.096 202 Q HA -0.237 4.107 4.340 0.005 0.000 0.204 202 Q C 1.805 177.899 176.000 0.157 0.000 0.982 202 Q CA 1.528 57.414 55.803 0.138 0.000 0.850 202 Q CB 0.135 28.895 28.738 0.036 0.000 0.901 202 Q HN 0.376 nan 8.270 nan 0.000 0.422 203 E N 0.331 120.576 120.200 0.075 0.000 2.482 203 E HA -0.081 4.272 4.350 0.005 0.000 0.196 203 E C 0.656 177.305 176.600 0.083 0.000 1.047 203 E CA 0.556 56.998 56.400 0.070 0.000 0.869 203 E CB 0.053 29.772 29.700 0.031 0.000 0.836 203 E HN 0.371 nan 8.360 nan 0.000 0.520 204 D N -0.843 119.589 120.400 0.053 0.000 2.349 204 D HA -0.009 4.634 4.640 0.005 0.000 0.215 204 D C -0.315 175.987 176.300 0.004 0.000 1.016 204 D CA 0.151 54.155 54.000 0.008 0.000 0.870 204 D CB 0.135 40.880 40.800 -0.092 0.000 0.917 204 D HN 0.102 nan 8.370 nan 0.000 0.524 205 Y N 0.177 120.535 120.300 0.097 0.000 2.301 205 Y HA 0.197 4.751 4.550 0.006 0.000 0.325 205 Y C 0.689 176.734 175.900 0.242 0.000 1.203 205 Y CA -0.213 57.947 58.100 0.100 0.000 1.255 205 Y CB 0.698 39.173 38.460 0.025 0.000 1.232 205 Y HN -0.017 nan 8.280 nan 0.000 0.501 206 H N 1.153 120.350 119.070 0.212 0.000 2.846 206 H HA 0.087 4.646 4.556 0.005 0.000 0.278 206 H C 0.767 176.165 175.328 0.117 0.000 1.117 206 H CA -0.083 56.047 56.048 0.136 0.000 1.406 206 H CB 0.824 30.660 29.762 0.124 0.000 1.445 206 H HN 0.769 nan 8.280 nan 0.000 0.469 207 S N 2.397 118.212 115.700 0.191 0.000 2.500 207 S HA -0.209 4.264 4.470 0.005 0.000 0.239 207 S C 1.808 176.453 174.600 0.074 0.000 0.989 207 S CA 0.531 58.794 58.200 0.104 0.000 0.951 207 S CB 0.070 63.307 63.200 0.061 0.000 0.759 207 S HN 0.686 nan 8.310 nan 0.000 0.523 208 Q N 1.119 120.974 119.800 0.091 0.000 2.389 208 Q HA 0.134 4.477 4.340 0.005 0.000 0.204 208 Q C -0.445 175.577 176.000 0.038 0.000 0.944 208 Q CA 0.220 56.050 55.803 0.044 0.000 0.908 208 Q CB -0.734 28.020 28.738 0.027 0.000 1.002 208 Q HN 0.406 nan 8.270 nan 0.000 0.493 209 N N 4.119 122.874 118.700 0.092 0.000 2.475 209 N HA 0.071 4.814 4.740 0.005 0.000 0.267 209 N C -1.692 173.835 175.510 0.028 0.000 1.169 209 N CA -1.449 51.641 53.050 0.067 0.000 0.947 209 N CB 1.080 39.634 38.487 0.112 0.000 1.061 209 N HN 0.075 nan 8.380 nan 0.000 0.466 210 P HA -0.152 nan 4.420 nan 0.000 0.220 210 P C 0.648 177.969 177.300 0.034 0.000 1.148 210 P CA 1.343 64.441 63.100 -0.003 0.000 0.803 210 P CB 0.340 32.022 31.700 -0.029 0.000 0.782 211 Y N -0.400 119.814 120.300 -0.143 0.000 2.569 211 Y HA 0.204 4.757 4.550 0.005 0.000 0.278 211 Y C 0.929 176.624 175.900 -0.343 0.000 1.130 211 Y CA 0.335 58.287 58.100 -0.247 0.000 1.280 211 Y CB -0.482 37.681 38.460 -0.495 0.000 1.379 211 Y HN -0.149 nan 8.280 nan 0.000 0.508 212 H N 2.292 121.251 119.070 -0.184 0.000 3.198 212 H HA 0.217 4.776 4.556 0.005 0.000 0.255 212 H C -0.877 174.394 175.328 -0.094 0.000 1.729 212 H CA -0.021 55.846 56.048 -0.302 0.000 1.495 212 H CB -0.834 28.583 29.762 -0.574 0.000 1.807 212 H HN 0.386 nan 8.280 nan 0.000 0.554 213 N N -0.477 118.189 118.700 -0.056 0.000 2.831 213 N HA 0.408 5.151 4.740 0.005 0.000 0.276 213 N C 0.832 176.104 175.510 -0.397 0.000 1.416 213 N CA -0.534 52.498 53.050 -0.030 0.000 0.799 213 N CB 0.521 39.008 38.487 0.001 0.000 1.554 213 N HN 0.126 nan 8.380 nan 0.000 0.541 214 A N -0.247 122.325 122.820 -0.413 0.000 1.978 214 A HA -0.086 4.237 4.320 0.005 0.000 0.220 214 A C 1.753 179.118 177.584 -0.364 0.000 1.170 214 A CA 1.757 53.431 52.037 -0.605 0.000 0.636 214 A CB -1.110 17.760 19.000 -0.217 0.000 0.810 214 A HN 0.432 nan 8.150 nan 0.000 0.448 215 V N -0.514 119.290 119.914 -0.183 0.000 2.343 215 V HA -0.281 3.842 4.120 0.005 0.000 0.247 215 V C 2.470 178.519 176.094 -0.075 0.000 1.051 215 V CA 2.474 64.725 62.300 -0.082 0.000 1.036 215 V CB -0.941 30.882 31.823 0.000 0.000 0.654 215 V HN 0.901 nan 8.190 nan 0.000 0.451 216 H N 0.829 119.754 119.070 -0.242 0.000 2.389 216 H HA -0.069 4.490 4.556 0.006 0.000 0.299 216 H C 2.094 177.209 175.328 -0.355 0.000 1.081 216 H CA 1.863 57.651 56.048 -0.433 0.000 1.345 216 H CB -0.244 29.088 29.762 -0.716 0.000 1.393 216 H HN 0.330 nan 8.280 nan 0.000 0.520 217 A N 1.114 123.599 122.820 -0.558 0.000 1.877 217 A HA -0.067 4.256 4.320 0.005 0.000 0.216 217 A C 2.667 180.065 177.584 -0.311 0.000 1.186 217 A CA 1.823 53.584 52.037 -0.461 0.000 0.620 217 A CB -1.454 17.170 19.000 -0.626 0.000 0.822 217 A HN 0.646 nan 8.150 nan 0.000 0.443 218 A N -0.119 122.545 122.820 -0.260 0.000 1.940 218 A HA -0.225 4.099 4.320 0.005 0.000 0.219 218 A C 1.843 179.318 177.584 -0.181 0.000 1.176 218 A CA 2.291 54.239 52.037 -0.149 0.000 0.631 218 A CB -0.711 18.256 19.000 -0.055 0.000 0.814 218 A HN 0.572 nan 8.150 nan 0.000 0.446 219 D N -0.605 119.651 120.400 -0.240 0.000 2.097 219 D HA -0.112 4.531 4.640 0.005 0.000 0.197 219 D C 1.793 177.894 176.300 -0.331 0.000 0.984 219 D CA 1.537 55.377 54.000 -0.268 0.000 0.826 219 D CB -0.112 40.487 40.800 -0.334 0.000 0.973 219 D HN 0.136 nan 8.370 nan 0.000 0.460 220 V N 0.121 119.783 119.914 -0.419 0.000 2.343 220 V HA -0.231 3.892 4.120 0.005 0.000 0.247 220 V C 2.499 178.441 176.094 -0.253 0.000 1.051 220 V CA 2.093 64.172 62.300 -0.368 0.000 1.036 220 V CB -0.860 30.675 31.823 -0.481 0.000 0.654 220 V HN 0.315 nan 8.190 nan 0.000 0.451 221 T N -0.842 113.594 114.554 -0.197 0.000 2.746 221 T HA -0.249 4.104 4.350 0.005 0.000 0.267 221 T C 1.937 176.564 174.700 -0.121 0.000 1.039 221 T CA 1.548 63.578 62.100 -0.116 0.000 1.142 221 T CB -0.263 68.566 68.868 -0.066 0.000 0.866 221 T HN 0.405 nan 8.240 nan 0.000 0.444 222 Q N 0.863 120.553 119.800 -0.182 0.000 2.079 222 Q HA -0.039 4.304 4.340 0.005 0.000 0.200 222 Q C 2.529 178.425 176.000 -0.174 0.000 0.974 222 Q CA 1.649 57.325 55.803 -0.212 0.000 0.840 222 Q CB -0.376 28.163 28.738 -0.331 0.000 0.898 222 Q HN 0.535 nan 8.270 nan 0.000 0.430 223 A N 0.563 123.238 122.820 -0.242 0.000 1.930 223 A HA -0.184 4.140 4.320 0.005 0.000 0.217 223 A C 2.039 179.262 177.584 -0.602 0.000 1.175 223 A CA 1.618 53.464 52.037 -0.318 0.000 0.627 223 A CB -0.503 18.354 19.000 -0.238 0.000 0.815 223 A HN 0.443 nan 8.150 nan 0.000 0.443 224 M N -0.794 118.607 119.600 -0.332 0.000 2.117 224 M HA -0.153 4.330 4.480 0.005 0.000 0.262 224 M C 1.918 178.160 176.300 -0.097 0.000 1.065 224 M CA 2.396 57.577 55.300 -0.198 0.000 1.114 224 M CB -0.742 31.801 32.600 -0.094 0.000 1.361 224 M HN 0.653 nan 8.290 nan 0.000 0.408 225 H N -0.847 118.152 119.070 -0.118 0.000 2.352 225 H HA -0.148 4.411 4.556 0.005 0.000 0.299 225 H C 1.905 177.254 175.328 0.035 0.000 1.097 225 H CA 2.545 58.596 56.048 0.005 0.000 1.311 225 H CB -0.591 29.183 29.762 0.020 0.000 1.377 225 H HN 0.517 nan 8.280 nan 0.000 0.504 226 C N 0.017 119.226 119.300 -0.152 0.000 2.425 226 C HA -0.112 4.352 4.460 0.005 0.000 0.277 226 C C 2.456 177.481 174.990 0.059 0.000 1.280 226 C CA 0.949 59.915 59.018 -0.086 0.000 1.744 226 C CB -1.340 26.456 27.740 0.094 0.000 1.989 226 C HN 0.656 nan 8.230 nan 0.000 0.491 227 Y N 0.537 120.879 120.300 0.070 0.000 2.263 227 Y HA -0.073 4.480 4.550 0.005 0.000 0.292 227 Y C 2.445 178.422 175.900 0.127 0.000 1.130 227 Y CA 0.388 58.569 58.100 0.134 0.000 1.179 227 Y CB -0.334 38.154 38.460 0.046 0.000 0.998 227 Y HN 0.229 nan 8.280 nan 0.000 0.532 228 L N 0.053 121.381 121.223 0.176 0.000 2.191 228 L HA -0.204 4.139 4.340 0.005 0.000 0.212 228 L C 2.137 179.057 176.870 0.083 0.000 1.103 228 L CA 0.973 55.873 54.840 0.101 0.000 0.769 228 L CB -0.350 41.716 42.059 0.012 0.000 0.908 228 L HN 0.131 nan 8.230 nan 0.000 0.438 229 K N -0.007 120.406 120.400 0.021 0.000 2.365 229 K HA 0.016 4.339 4.320 0.005 0.000 0.199 229 K C 0.501 177.140 176.600 0.064 0.000 1.045 229 K CA 0.323 56.615 56.287 0.010 0.000 0.962 229 K CB -0.121 32.332 32.500 -0.079 0.000 0.759 229 K HN 0.267 nan 8.250 nan 0.000 0.469 230 E N 1.161 121.435 120.200 0.123 0.000 2.442 230 E HA -0.046 4.307 4.350 0.005 0.000 0.262 230 E C -1.735 174.897 176.600 0.053 0.000 1.004 230 E CA -1.428 55.038 56.400 0.109 0.000 0.928 230 E CB 0.272 30.085 29.700 0.190 0.000 0.937 230 E HN -0.084 nan 8.360 nan 0.000 0.446 231 P HA -0.224 nan 4.420 nan 0.000 0.216 231 P C 0.949 178.230 177.300 -0.032 0.000 1.167 231 P CA 1.824 64.910 63.100 -0.023 0.000 0.914 231 P CB 0.202 31.867 31.700 -0.058 0.000 0.793 232 K N -1.076 119.268 120.400 -0.092 0.000 2.152 232 K HA -0.098 4.225 4.320 0.005 0.000 0.206 232 K C 2.049 178.677 176.600 0.047 0.000 1.048 232 K CA 1.101 57.336 56.287 -0.087 0.000 0.933 232 K CB -0.498 31.813 32.500 -0.316 0.000 0.721 232 K HN 0.205 nan 8.250 nan 0.000 0.447 233 L N -0.326 120.957 121.223 0.100 0.000 2.221 233 L HA 0.043 4.386 4.340 0.005 0.000 0.202 233 L C 2.528 179.448 176.870 0.083 0.000 1.074 233 L CA 0.455 55.375 54.840 0.133 0.000 0.795 233 L CB -0.419 41.759 42.059 0.198 0.000 0.960 233 L HN 0.100 nan 8.230 nan 0.000 0.458 234 A N 0.492 123.357 122.820 0.075 0.000 1.917 234 A HA -0.209 4.115 4.320 0.005 0.000 0.219 234 A C 1.731 179.345 177.584 0.051 0.000 1.182 234 A CA 1.830 53.906 52.037 0.065 0.000 0.633 234 A CB -0.558 18.477 19.000 0.059 0.000 0.819 234 A HN 0.442 nan 8.150 nan 0.000 0.448 235 N N -0.385 118.337 118.700 0.037 0.000 2.434 235 N HA -0.011 4.733 4.740 0.005 0.000 0.196 235 N C 1.000 176.528 175.510 0.029 0.000 1.183 235 N CA 1.102 54.168 53.050 0.026 0.000 0.849 235 N CB 0.256 38.749 38.487 0.010 0.000 0.992 235 N HN 0.699 nan 8.380 nan 0.000 0.460 236 S N -2.424 113.300 115.700 0.039 0.000 2.612 236 S HA 0.051 4.524 4.470 0.005 0.000 0.278 236 S C 0.467 175.089 174.600 0.036 0.000 1.082 236 S CA -0.424 57.800 58.200 0.040 0.000 1.185 236 S CB -0.307 62.925 63.200 0.054 0.000 1.077 236 S HN -0.043 nan 8.310 nan 0.000 0.585 237 V N 3.139 123.073 119.914 0.033 0.000 2.811 237 V HA 0.713 4.836 4.120 0.005 0.000 0.302 237 V C 0.303 176.410 176.094 0.023 0.000 1.063 237 V CA 0.076 62.387 62.300 0.018 0.000 1.088 237 V CB 0.501 32.321 31.823 -0.006 0.000 0.982 237 V HN 0.550 nan 8.190 nan 0.000 0.485 238 T N 0.812 115.390 114.554 0.041 0.000 2.944 238 T HA 0.556 4.910 4.350 0.005 0.000 0.284 238 T C -1.802 172.926 174.700 0.046 0.000 1.010 238 T CA -1.908 60.211 62.100 0.032 0.000 1.025 238 T CB 1.504 70.417 68.868 0.076 0.000 1.079 238 T HN 0.485 nan 8.240 nan 0.000 0.516 239 P HA -0.140 nan 4.420 nan 0.000 0.216 239 P C 1.292 178.767 177.300 0.291 0.000 1.154 239 P CA 1.072 64.180 63.100 0.013 0.000 0.865 239 P CB -0.083 31.348 31.700 -0.448 0.000 0.789 240 W N 0.982 122.407 121.300 0.209 0.000 2.338 240 W HA -0.177 4.486 4.660 0.005 0.000 0.304 240 W C 1.146 177.655 176.519 -0.016 0.000 1.212 240 W CA 1.617 59.048 57.345 0.142 0.000 1.264 240 W CB -0.553 28.985 29.460 0.130 0.000 1.142 240 W HN 0.005 nan 8.180 nan 0.000 0.512 241 D N 0.709 121.180 120.400 0.119 0.000 2.117 241 D HA -0.182 4.462 4.640 0.005 0.000 0.198 241 D C 2.172 178.366 176.300 -0.176 0.000 0.982 241 D CA 1.822 55.790 54.000 -0.054 0.000 0.828 241 D CB -0.599 40.174 40.800 -0.045 0.000 0.967 241 D HN 0.281 nan 8.370 nan 0.000 0.464 242 I N 0.682 121.163 120.570 -0.148 0.000 2.286 242 I HA -0.240 3.933 4.170 0.005 0.000 0.248 242 I C 2.432 178.372 176.117 -0.295 0.000 1.115 242 I CA 0.446 61.601 61.300 -0.241 0.000 1.392 242 I CB -0.128 37.700 38.000 -0.286 0.000 1.065 242 I HN -0.011 nan 8.210 nan 0.000 0.418 243 L N 0.837 121.872 121.223 -0.313 0.000 2.017 243 L HA -0.182 4.162 4.340 0.005 0.000 0.208 243 L C 2.253 178.887 176.870 -0.394 0.000 1.073 243 L CA 1.915 56.495 54.840 -0.434 0.000 0.745 243 L CB -0.412 41.313 42.059 -0.557 0.000 0.894 243 L HN 0.131 nan 8.230 nan 0.000 0.432 244 L N -1.496 119.433 121.223 -0.489 0.000 2.156 244 L HA -0.097 4.246 4.340 0.005 0.000 0.208 244 L C 2.440 179.196 176.870 -0.190 0.000 1.095 244 L CA 0.902 55.510 54.840 -0.387 0.000 0.770 244 L CB -0.715 41.083 42.059 -0.435 0.000 0.914 244 L HN 0.198 nan 8.230 nan 0.000 0.439 245 S N 0.438 116.027 115.700 -0.184 0.000 2.338 245 S HA -0.099 4.374 4.470 0.005 0.000 0.218 245 S C 1.998 176.557 174.600 -0.069 0.000 1.032 245 S CA 1.199 59.324 58.200 -0.125 0.000 0.999 245 S CB -0.309 62.806 63.200 -0.141 0.000 0.905 245 S HN 0.268 nan 8.310 nan 0.000 0.439 246 L N 0.986 122.172 121.223 -0.062 0.000 2.012 246 L HA -0.121 4.222 4.340 0.005 0.000 0.210 246 L C 2.298 179.250 176.870 0.136 0.000 1.073 246 L CA 1.218 56.085 54.840 0.045 0.000 0.748 246 L CB -0.648 41.461 42.059 0.084 0.000 0.891 246 L HN 0.288 nan 8.230 nan 0.000 0.431 247 I N -0.034 120.635 120.570 0.165 0.000 2.226 247 I HA -0.291 3.883 4.170 0.005 0.000 0.245 247 I C 2.824 179.038 176.117 0.162 0.000 1.100 247 I CA 1.196 62.641 61.300 0.242 0.000 1.374 247 I CB -0.386 37.776 38.000 0.271 0.000 1.057 247 I HN 0.215 nan 8.210 nan 0.000 0.413 248 A N 0.655 123.525 122.820 0.083 0.000 1.902 248 A HA -0.185 4.138 4.320 0.005 0.000 0.217 248 A C 2.533 180.178 177.584 0.101 0.000 1.181 248 A CA 1.882 53.964 52.037 0.075 0.000 0.623 248 A CB -0.841 18.160 19.000 0.003 0.000 0.818 248 A HN 0.441 nan 8.150 nan 0.000 0.443 249 A N -0.050 122.802 122.820 0.052 0.000 1.858 249 A HA 0.127 4.451 4.320 0.005 0.000 0.216 249 A C 2.525 180.207 177.584 0.164 0.000 1.190 249 A CA 2.251 54.309 52.037 0.034 0.000 0.617 249 A CB -1.141 17.834 19.000 -0.041 0.000 0.827 249 A HN 1.150 nan 8.150 nan 0.000 0.443 250 A N -0.707 122.187 122.820 0.124 0.000 1.972 250 A HA -0.068 4.255 4.320 0.005 0.000 0.219 250 A C 2.199 179.895 177.584 0.188 0.000 1.169 250 A CA 2.404 54.510 52.037 0.116 0.000 0.635 250 A CB -0.954 18.103 19.000 0.094 0.000 0.810 250 A HN 0.879 nan 8.150 nan 0.000 0.446 251 T N -3.425 111.239 114.554 0.183 0.000 3.054 251 T HA 0.050 4.403 4.350 0.005 0.000 0.255 251 T C 1.470 176.216 174.700 0.077 0.000 1.035 251 T CA 0.567 62.748 62.100 0.135 0.000 0.941 251 T CB -0.591 68.342 68.868 0.109 0.000 1.026 251 T HN 0.755 nan 8.240 nan 0.000 0.533 252 H N 1.063 120.171 119.070 0.063 0.000 2.518 252 H HA -0.010 4.549 4.556 0.005 0.000 0.292 252 H C -0.034 175.190 175.328 -0.174 0.000 1.068 252 H CA 1.205 57.260 56.048 0.012 0.000 1.275 252 H CB -0.164 29.602 29.762 0.007 0.000 1.375 252 H HN 0.317 nan 8.280 nan 0.000 0.563 253 D N 0.642 120.553 120.400 -0.815 0.000 2.599 253 D HA 0.112 4.755 4.640 0.005 0.000 0.249 253 D C -0.008 175.872 176.300 -0.699 0.000 1.313 253 D CA -0.563 52.825 54.000 -1.020 0.000 0.815 253 D CB 0.135 40.741 40.800 -0.322 0.000 1.077 253 D HN 0.140 nan 8.370 nan 0.000 0.492 254 L N 1.744 122.606 121.223 -0.601 0.000 2.615 254 L HA -0.038 4.306 4.340 0.005 0.000 0.284 254 L C 0.591 177.269 176.870 -0.319 0.000 1.237 254 L CA 0.849 55.258 54.840 -0.718 0.000 0.905 254 L CB 0.062 41.899 42.059 -0.370 0.000 1.149 254 L HN 0.113 nan 8.230 nan 0.000 0.499 255 D N 1.892 122.020 120.400 -0.454 0.000 2.751 255 D HA -0.289 4.354 4.640 0.005 0.000 0.233 255 D C 0.035 176.266 176.300 -0.114 0.000 1.149 255 D CA 0.888 54.791 54.000 -0.162 0.000 0.682 255 D CB -1.129 39.708 40.800 0.061 0.000 1.068 255 D HN 0.684 nan 8.370 nan 0.000 0.429 256 H N -0.110 118.817 119.070 -0.238 0.000 2.886 256 H HA 0.142 4.702 4.556 0.005 0.000 0.329 256 H C -1.495 173.629 175.328 -0.341 0.000 1.044 256 H CA -0.530 55.473 56.048 -0.075 0.000 1.456 256 H CB 1.338 31.069 29.762 -0.052 0.000 1.464 256 H HN 0.135 nan 8.280 nan 0.000 0.573 257 P HA 0.064 nan 4.420 nan 0.000 0.245 257 P C 0.635 178.060 177.300 0.209 0.000 1.206 257 P CA 1.298 64.453 63.100 0.091 0.000 0.781 257 P CB 0.606 32.284 31.700 -0.038 0.000 0.994 258 G N -0.306 108.734 108.800 0.401 0.000 2.157 258 G HA2 -0.163 3.801 3.960 0.005 0.000 0.239 258 G HA3 -0.163 3.801 3.960 0.005 0.000 0.239 258 G C 0.038 175.031 174.900 0.156 0.000 0.982 258 G CA 0.083 45.332 45.100 0.249 0.000 0.650 258 G HN 0.570 nan 8.290 nan 0.000 0.527 259 V N -1.933 118.023 119.914 0.069 0.000 3.007 259 V HA 0.874 4.998 4.120 0.005 0.000 0.311 259 V C 0.087 176.171 176.094 -0.017 0.000 1.120 259 V CA -0.878 61.341 62.300 -0.134 0.000 0.980 259 V CB 1.738 33.172 31.823 -0.648 0.000 1.033 259 V HN 0.701 nan 8.190 nan 0.000 0.429 260 N N 1.540 120.254 118.700 0.023 0.000 2.366 260 N HA 0.209 4.953 4.740 0.005 0.000 0.277 260 N C 0.883 176.417 175.510 0.040 0.000 1.275 260 N CA 0.178 53.256 53.050 0.047 0.000 0.964 260 N CB 0.463 38.979 38.487 0.048 0.000 1.167 260 N HN 0.909 nan 8.380 nan 0.000 0.568 261 Q N -0.611 119.198 119.800 0.015 0.000 2.020 261 Q HA -0.046 4.297 4.340 0.005 0.000 0.202 261 Q C -0.890 175.136 176.000 0.044 0.000 0.982 261 Q CA 1.585 57.391 55.803 0.005 0.000 0.838 261 Q CB -1.024 27.714 28.738 0.000 0.000 0.899 261 Q HN 0.641 nan 8.270 nan 0.000 0.423 262 P HA -0.192 nan 4.420 nan 0.000 0.218 262 P C 1.042 178.386 177.300 0.073 0.000 1.148 262 P CA 1.067 64.197 63.100 0.050 0.000 0.822 262 P CB -0.264 31.459 31.700 0.040 0.000 0.784 263 F N 0.936 120.872 119.950 -0.023 0.000 2.146 263 F HA -0.098 4.433 4.527 0.006 0.000 0.298 263 F C 2.288 178.076 175.800 -0.019 0.000 1.096 263 F CA 1.294 59.286 58.000 -0.012 0.000 1.275 263 F CB -0.893 38.105 39.000 -0.004 0.000 1.008 263 F HN -0.302 nan 8.300 nan 0.000 0.480 264 L N -0.253 121.105 121.223 0.225 0.000 2.093 264 L HA -0.211 4.132 4.340 0.005 0.000 0.208 264 L C 2.396 179.285 176.870 0.031 0.000 1.085 264 L CA 1.139 56.038 54.840 0.098 0.000 0.755 264 L CB -0.639 41.381 42.059 -0.065 0.000 0.904 264 L HN 0.198 nan 8.230 nan 0.000 0.435 265 I N 0.458 121.034 120.570 0.009 0.000 2.163 265 I HA -0.282 3.891 4.170 0.005 0.000 0.240 265 I C 2.603 178.698 176.117 -0.036 0.000 1.081 265 I CA 1.451 62.748 61.300 -0.005 0.000 1.353 265 I CB -0.337 37.664 38.000 0.001 0.000 1.054 265 I HN 0.306 nan 8.210 nan 0.000 0.407 266 K N 0.909 121.264 120.400 -0.074 0.000 2.362 266 K HA -0.091 4.233 4.320 0.005 0.000 0.200 266 K C 1.387 177.899 176.600 -0.147 0.000 1.046 266 K CA 1.662 57.886 56.287 -0.105 0.000 0.952 266 K CB -0.542 31.887 32.500 -0.119 0.000 0.753 266 K HN 0.404 nan 8.250 nan 0.000 0.466 267 T N -1.538 112.902 114.554 -0.189 0.000 3.145 267 T HA 0.131 4.485 4.350 0.005 0.000 0.255 267 T C 0.085 174.750 174.700 -0.059 0.000 1.039 267 T CA -0.574 61.419 62.100 -0.179 0.000 0.928 267 T CB -0.412 68.279 68.868 -0.296 0.000 1.029 267 T HN 0.282 nan 8.240 nan 0.000 0.554 268 N N 2.435 121.116 118.700 -0.031 0.000 2.727 268 N HA -0.184 4.559 4.740 0.005 0.000 0.249 268 N C -0.417 175.111 175.510 0.030 0.000 1.048 268 N CA 0.611 53.660 53.050 -0.001 0.000 0.714 268 N CB -1.477 37.000 38.487 -0.016 0.000 0.959 268 N HN 0.703 nan 8.380 nan 0.000 0.544 269 H N 0.836 119.881 119.070 -0.042 0.000 2.848 269 H HA -0.050 4.510 4.556 0.005 0.000 0.341 269 H C 1.500 176.773 175.328 -0.092 0.000 1.060 269 H CA 0.555 56.571 56.048 -0.053 0.000 1.444 269 H CB 0.499 30.206 29.762 -0.091 0.000 1.446 269 H HN 0.350 nan 8.280 nan 0.000 0.583 270 Y N 3.782 123.950 120.300 -0.220 0.000 2.298 270 Y HA -0.202 4.351 4.550 0.005 0.000 0.287 270 Y C 1.912 177.819 175.900 0.013 0.000 1.164 270 Y CA 1.101 59.138 58.100 -0.104 0.000 1.229 270 Y CB -0.601 37.752 38.460 -0.178 0.000 0.977 270 Y HN 0.495 nan 8.280 nan 0.000 0.538 271 L N 0.547 121.450 121.223 -0.533 0.000 2.083 271 L HA -0.175 4.169 4.340 0.005 0.000 0.209 271 L C 2.914 179.728 176.870 -0.093 0.000 1.083 271 L CA 1.146 55.759 54.840 -0.379 0.000 0.752 271 L CB -0.853 40.937 42.059 -0.449 0.000 0.899 271 L HN 0.490 nan 8.230 nan 0.000 0.433 272 A N -0.681 122.120 122.820 -0.031 0.000 1.969 272 A HA -0.155 4.168 4.320 0.005 0.000 0.218 272 A C 2.324 179.914 177.584 0.010 0.000 1.169 272 A CA 2.073 54.118 52.037 0.015 0.000 0.635 272 A CB -0.637 18.374 19.000 0.018 0.000 0.810 272 A HN 0.369 nan 8.150 nan 0.000 0.445 273 T N 0.013 114.560 114.554 -0.012 0.000 2.732 273 T HA -0.085 4.269 4.350 0.005 0.000 0.261 273 T C 1.838 176.499 174.700 -0.065 0.000 1.040 273 T CA 1.331 63.422 62.100 -0.015 0.000 1.145 273 T CB -0.395 68.476 68.868 0.006 0.000 0.866 273 T HN 0.283 nan 8.240 nan 0.000 0.427 274 L N 0.632 121.764 121.223 -0.153 0.000 2.043 274 L HA -0.109 4.234 4.340 0.005 0.000 0.212 274 L C 1.185 177.788 176.870 -0.444 0.000 1.075 274 L CA 1.783 56.405 54.840 -0.363 0.000 0.752 274 L CB -0.689 41.009 42.059 -0.602 0.000 0.891 274 L HN 0.425 nan 8.230 nan 0.000 0.432 275 Y N -0.384 119.931 120.300 0.026 0.000 2.658 275 Y HA 0.250 4.803 4.550 0.006 0.000 0.276 275 Y C 0.549 176.465 175.900 0.028 0.000 1.167 275 Y CA -0.761 57.358 58.100 0.032 0.000 1.230 275 Y CB -0.196 38.281 38.460 0.028 0.000 1.144 275 Y HN 0.037 nan 8.280 nan 0.000 0.529 276 K N 1.344 121.804 120.400 0.100 0.000 3.311 276 K HA -0.306 4.018 4.320 0.005 0.000 0.270 276 K C -0.433 176.212 176.600 0.076 0.000 0.927 276 K CA 0.733 57.063 56.287 0.072 0.000 0.706 276 K CB -1.482 31.059 32.500 0.070 0.000 1.418 276 K HN 0.557 nan 8.250 nan 0.000 0.459 277 N N -1.255 117.489 118.700 0.073 0.000 2.696 277 N HA -0.161 4.582 4.740 0.005 0.000 0.249 277 N C -0.892 174.655 175.510 0.061 0.000 1.090 277 N CA 1.983 55.067 53.050 0.057 0.000 0.716 277 N CB -1.049 37.460 38.487 0.036 0.000 1.020 277 N HN 0.465 nan 8.380 nan 0.000 0.548 278 T N -0.401 114.205 114.554 0.086 0.000 2.906 278 T HA 0.369 4.723 4.350 0.005 0.000 0.302 278 T C 0.295 175.030 174.700 0.058 0.000 1.002 278 T CA -0.347 61.796 62.100 0.072 0.000 0.988 278 T CB 1.543 70.459 68.868 0.080 0.000 0.972 278 T HN 0.123 nan 8.240 nan 0.000 0.447 279 S N 1.655 117.374 115.700 0.032 0.000 3.559 279 S HA -0.175 4.299 4.470 0.005 0.000 0.369 279 S C 1.748 176.310 174.600 -0.063 0.000 0.987 279 S CA 0.393 58.592 58.200 -0.002 0.000 1.187 279 S CB -1.543 61.660 63.200 0.005 0.000 0.914 279 S HN 0.687 nan 8.310 nan 0.000 0.480 280 V N 0.361 120.257 119.914 -0.031 0.000 2.231 280 V HA -0.294 3.829 4.120 0.005 0.000 0.248 280 V C 2.249 178.235 176.094 -0.181 0.000 1.054 280 V CA 2.622 64.905 62.300 -0.028 0.000 1.015 280 V CB -0.552 31.268 31.823 -0.004 0.000 0.638 280 V HN 0.664 nan 8.190 nan 0.000 0.444 281 L N -0.564 120.525 121.223 -0.223 0.000 1.994 281 L HA -0.191 4.152 4.340 0.005 0.000 0.208 281 L C 2.667 179.190 176.870 -0.578 0.000 1.071 281 L CA 1.690 56.273 54.840 -0.427 0.000 0.745 281 L CB -0.667 41.199 42.059 -0.322 0.000 0.892 281 L HN 0.287 nan 8.230 nan 0.000 0.431 282 E N 0.061 120.142 120.200 -0.198 0.000 2.085 282 E HA -0.198 4.155 4.350 0.005 0.000 0.194 282 E C 1.992 178.544 176.600 -0.081 0.000 0.994 282 E CA 1.034 57.430 56.400 -0.006 0.000 0.801 282 E CB -0.313 29.416 29.700 0.049 0.000 0.743 282 E HN 0.338 nan 8.360 nan 0.000 0.453 283 N N -0.165 118.388 118.700 -0.244 0.000 2.166 283 N HA -0.173 4.571 4.740 0.005 0.000 0.186 283 N C 1.769 176.991 175.510 -0.480 0.000 1.019 283 N CA 1.220 54.039 53.050 -0.386 0.000 0.856 283 N CB -0.282 37.619 38.487 -0.977 0.000 0.993 283 N HN 0.294 nan 8.380 nan 0.000 0.426 284 H N 0.696 119.405 119.070 -0.603 0.000 2.357 284 H HA -0.029 4.531 4.556 0.006 0.000 0.301 284 H C 1.753 176.980 175.328 -0.168 0.000 1.082 284 H CA 1.686 57.560 56.048 -0.290 0.000 1.342 284 H CB -0.097 29.504 29.762 -0.269 0.000 1.389 284 H HN 0.291 nan 8.280 nan 0.000 0.511 285 H N -1.574 117.406 119.070 -0.151 0.000 2.353 285 H HA -0.146 4.413 4.556 0.006 0.000 0.300 285 H C 1.906 177.214 175.328 -0.033 0.000 1.090 285 H CA 1.318 57.269 56.048 -0.162 0.000 1.327 285 H CB -0.936 28.793 29.762 -0.054 0.000 1.383 285 H HN 0.534 nan 8.280 nan 0.000 0.508 286 W N 2.834 124.109 121.300 -0.042 0.000 2.378 286 W HA -0.113 4.550 4.660 0.005 0.000 0.313 286 W C 2.110 178.610 176.519 -0.031 0.000 1.197 286 W CA 0.848 58.176 57.345 -0.028 0.000 1.304 286 W CB -0.108 29.329 29.460 -0.038 0.000 1.148 286 W HN -0.128 nan 8.180 nan 0.000 0.494 287 R N 0.551 120.875 120.500 -0.294 0.000 2.120 287 R HA -0.084 4.259 4.340 0.005 0.000 0.234 287 R C 2.247 178.424 176.300 -0.206 0.000 1.123 287 R CA 1.542 57.400 56.100 -0.404 0.000 0.975 287 R CB -1.490 28.697 30.300 -0.190 0.000 0.866 287 R HN 0.222 nan 8.270 nan 0.000 0.446 288 S N 0.995 116.586 115.700 -0.182 0.000 2.368 288 S HA -0.070 4.403 4.470 0.005 0.000 0.224 288 S C 2.042 176.608 174.600 -0.058 0.000 1.029 288 S CA 1.154 59.263 58.200 -0.152 0.000 0.988 288 S CB -0.169 62.862 63.200 -0.281 0.000 0.838 288 S HN 0.480 nan 8.310 nan 0.000 0.462 289 A N 1.183 123.999 122.820 -0.007 0.000 1.877 289 A HA -0.066 4.257 4.320 0.005 0.000 0.216 289 A C 2.306 179.965 177.584 0.125 0.000 1.186 289 A CA 1.580 53.678 52.037 0.102 0.000 0.620 289 A CB -0.991 18.125 19.000 0.192 0.000 0.822 289 A HN 0.341 nan 8.150 nan 0.000 0.443 290 V N 0.005 119.931 119.914 0.020 0.000 2.469 290 V HA -0.201 3.922 4.120 0.005 0.000 0.251 290 V C 2.711 178.814 176.094 0.014 0.000 1.064 290 V CA 1.865 64.158 62.300 -0.013 0.000 1.066 290 V CB -1.376 30.323 31.823 -0.206 0.000 0.667 290 V HN 0.641 nan 8.190 nan 0.000 0.461 291 G N -0.118 108.681 108.800 -0.001 0.000 2.414 291 G HA2 -0.173 3.791 3.960 0.005 0.000 0.215 291 G HA3 -0.173 3.791 3.960 0.005 0.000 0.215 291 G C 1.517 176.467 174.900 0.083 0.000 1.188 291 G CA 0.791 45.905 45.100 0.023 0.000 0.783 291 G HN 0.476 nan 8.290 nan 0.000 0.537 292 L N -0.043 121.256 121.223 0.127 0.000 2.141 292 L HA 0.057 4.400 4.340 0.005 0.000 0.209 292 L C 2.872 179.962 176.870 0.367 0.000 1.094 292 L CA 0.258 55.231 54.840 0.223 0.000 0.763 292 L CB -0.436 41.731 42.059 0.180 0.000 0.908 292 L HN 0.164 nan 8.230 nan 0.000 0.437 293 L N -0.312 121.114 121.223 0.337 0.000 2.017 293 L HA -0.215 4.128 4.340 0.005 0.000 0.208 293 L C 2.960 179.886 176.870 0.093 0.000 1.073 293 L CA 1.457 56.398 54.840 0.168 0.000 0.745 293 L CB -0.343 41.797 42.059 0.135 0.000 0.894 293 L HN 0.228 nan 8.230 nan 0.000 0.432 294 R N -0.437 120.120 120.500 0.095 0.000 2.075 294 R HA -0.195 4.148 4.340 0.005 0.000 0.232 294 R C 2.150 178.491 176.300 0.069 0.000 1.126 294 R CA 1.404 57.545 56.100 0.069 0.000 0.963 294 R CB -0.284 30.046 30.300 0.050 0.000 0.858 294 R HN 0.375 nan 8.270 nan 0.000 0.435 295 E N 0.638 120.889 120.200 0.084 0.000 2.268 295 E HA -0.136 4.218 4.350 0.005 0.000 0.195 295 E C 1.713 178.364 176.600 0.086 0.000 0.995 295 E CA 1.299 57.746 56.400 0.079 0.000 0.836 295 E CB 0.184 29.933 29.700 0.081 0.000 0.763 295 E HN 0.321 nan 8.360 nan 0.000 0.491 296 S N -1.162 114.604 115.700 0.110 0.000 2.446 296 S HA 0.068 4.541 4.470 0.005 0.000 0.225 296 S C 1.748 176.358 174.600 0.016 0.000 1.016 296 S CA 0.659 58.915 58.200 0.094 0.000 0.943 296 S CB 0.117 63.416 63.200 0.164 0.000 0.786 296 S HN 0.396 nan 8.310 nan 0.000 0.508 297 G N 1.206 110.011 108.800 0.009 0.000 2.187 297 G HA2 -0.295 3.669 3.960 0.005 0.000 0.261 297 G HA3 -0.295 3.669 3.960 0.005 0.000 0.261 297 G C 0.538 175.413 174.900 -0.041 0.000 1.000 297 G CA 0.583 45.691 45.100 0.013 0.000 0.718 297 G HN 0.680 nan 8.290 nan 0.000 0.519 298 L N -1.074 120.032 121.223 -0.195 0.000 2.127 298 L HA 0.201 4.544 4.340 0.005 0.000 0.211 298 L C 1.717 178.288 176.870 -0.498 0.000 1.089 298 L CA 2.120 56.686 54.840 -0.456 0.000 0.757 298 L CB -0.310 41.225 42.059 -0.873 0.000 0.899 298 L HN 0.259 nan 8.230 nan 0.000 0.434 299 F N -1.398 118.576 119.950 0.039 0.000 2.791 299 F HA 0.242 4.772 4.527 0.005 0.000 0.308 299 F C 2.019 177.842 175.800 0.039 0.000 1.138 299 F CA 0.315 58.339 58.000 0.039 0.000 1.294 299 F CB -0.767 38.188 39.000 -0.076 0.000 0.975 299 F HN 0.076 nan 8.300 nan 0.000 0.512 300 S N -0.386 115.462 115.700 0.247 0.000 2.419 300 S HA -0.239 4.234 4.470 0.005 0.000 0.233 300 S C 1.951 176.672 174.600 0.203 0.000 1.016 300 S CA 1.588 59.899 58.200 0.184 0.000 0.974 300 S CB -0.809 62.475 63.200 0.140 0.000 0.786 300 S HN 0.616 nan 8.310 nan 0.000 0.492 301 H N 1.123 120.267 119.070 0.123 0.000 2.555 301 H HA 0.355 4.915 4.556 0.005 0.000 0.269 301 H C 0.634 176.057 175.328 0.158 0.000 0.988 301 H CA -0.098 56.029 56.048 0.130 0.000 1.178 301 H CB -0.660 29.186 29.762 0.141 0.000 1.373 301 H HN 0.385 nan 8.280 nan 0.000 0.588 302 L N 2.717 123.817 121.223 -0.204 0.000 2.399 302 L HA 0.329 4.673 4.340 0.005 0.000 0.265 302 L C -1.900 174.967 176.870 -0.006 0.000 1.089 302 L CA -2.218 52.555 54.840 -0.110 0.000 0.802 302 L CB 1.087 43.093 42.059 -0.088 0.000 1.180 302 L HN 0.019 nan 8.230 nan 0.000 0.454 303 P HA -0.038 nan 4.420 nan 0.000 0.269 303 P C 0.593 177.899 177.300 0.011 0.000 1.209 303 P CA -0.397 62.707 63.100 0.007 0.000 0.776 303 P CB 1.076 32.771 31.700 -0.009 0.000 0.876 304 L N 3.068 124.303 121.223 0.019 0.000 1.997 304 L HA -0.241 4.102 4.340 0.005 0.000 0.216 304 L C 2.408 179.289 176.870 0.018 0.000 1.074 304 L CA 2.046 56.900 54.840 0.024 0.000 0.763 304 L CB -1.320 40.752 42.059 0.023 0.000 0.890 304 L HN 0.453 nan 8.230 nan 0.000 0.434 305 E N -0.847 119.355 120.200 0.003 0.000 2.108 305 E HA -0.285 4.068 4.350 0.005 0.000 0.203 305 E C 2.102 178.698 176.600 -0.006 0.000 1.022 305 E CA 1.936 58.333 56.400 -0.006 0.000 0.823 305 E CB -0.190 29.494 29.700 -0.028 0.000 0.744 305 E HN 0.621 nan 8.360 nan 0.000 0.456 306 S N 0.059 115.744 115.700 -0.025 0.000 2.368 306 S HA -0.140 4.333 4.470 0.005 0.000 0.225 306 S C 1.826 176.487 174.600 0.101 0.000 1.030 306 S CA 0.981 59.169 58.200 -0.020 0.000 0.999 306 S CB -0.154 63.000 63.200 -0.078 0.000 0.844 306 S HN 0.233 nan 8.310 nan 0.000 0.459 307 R N 0.892 121.426 120.500 0.057 0.000 2.092 307 R HA -0.030 4.314 4.340 0.005 0.000 0.231 307 R C 2.596 178.930 176.300 0.058 0.000 1.119 307 R CA 1.167 57.294 56.100 0.044 0.000 0.970 307 R CB -0.220 30.110 30.300 0.051 0.000 0.864 307 R HN 0.486 nan 8.270 nan 0.000 0.440 308 Q N 0.083 119.920 119.800 0.062 0.000 2.119 308 Q HA -0.176 4.167 4.340 0.005 0.000 0.201 308 Q C 2.144 178.201 176.000 0.095 0.000 0.972 308 Q CA 1.218 57.064 55.803 0.073 0.000 0.847 308 Q CB 0.066 28.836 28.738 0.054 0.000 0.903 308 Q HN 0.356 nan 8.270 nan 0.000 0.433 309 Q N 0.380 120.239 119.800 0.099 0.000 2.079 309 Q HA -0.160 4.184 4.340 0.005 0.000 0.200 309 Q C 2.103 178.203 176.000 0.165 0.000 0.974 309 Q CA 1.023 56.899 55.803 0.123 0.000 0.840 309 Q CB -0.030 28.777 28.738 0.115 0.000 0.898 309 Q HN 0.409 nan 8.270 nan 0.000 0.430 310 M N 0.450 120.162 119.600 0.186 0.000 2.108 310 M HA -0.238 4.245 4.480 0.005 0.000 0.261 310 M C 1.384 177.688 176.300 0.006 0.000 1.066 310 M CA 1.810 57.099 55.300 -0.019 0.000 1.107 310 M CB 0.013 32.474 32.600 -0.232 0.000 1.356 310 M HN 0.179 nan 8.290 nan 0.000 0.406 311 E N -0.770 119.491 120.200 0.102 0.000 2.106 311 E HA -0.144 4.209 4.350 0.005 0.000 0.192 311 E C 1.859 178.677 176.600 0.364 0.000 0.984 311 E CA 1.788 58.341 56.400 0.255 0.000 0.806 311 E CB -0.189 29.644 29.700 0.222 0.000 0.750 311 E HN 0.561 nan 8.360 nan 0.000 0.458 312 T N 1.440 116.123 114.554 0.216 0.000 2.737 312 T HA -0.159 4.194 4.350 0.005 0.000 0.265 312 T C 1.884 176.550 174.700 -0.057 0.000 1.038 312 T CA 1.210 63.385 62.100 0.124 0.000 1.144 312 T CB -0.155 68.765 68.868 0.086 0.000 0.866 312 T HN 0.179 nan 8.240 nan 0.000 0.434 313 Q N 0.137 119.912 119.800 -0.041 0.000 2.167 313 Q HA 0.088 4.431 4.340 0.005 0.000 0.202 313 Q C 2.284 178.219 176.000 -0.109 0.000 0.970 313 Q CA 0.934 56.679 55.803 -0.097 0.000 0.855 313 Q CB -0.262 28.426 28.738 -0.083 0.000 0.911 313 Q HN 0.502 nan 8.270 nan 0.000 0.438 314 I N 0.358 120.874 120.570 -0.089 0.000 2.353 314 I HA -0.157 4.016 4.170 0.005 0.000 0.248 314 I C 2.287 178.253 176.117 -0.251 0.000 1.119 314 I CA 0.984 62.235 61.300 -0.082 0.000 1.417 314 I CB -0.488 37.535 38.000 0.039 0.000 1.078 314 I HN 0.277 nan 8.210 nan 0.000 0.421 315 G N 0.593 109.042 108.800 -0.584 0.000 2.418 315 G HA2 -0.255 3.708 3.960 0.005 0.000 0.217 315 G HA3 -0.255 3.708 3.960 0.005 0.000 0.217 315 G C 1.844 176.252 174.900 -0.821 0.000 1.158 315 G CA 0.820 44.988 45.100 -1.552 0.000 0.771 315 G HN 0.483 nan 8.290 nan 0.000 0.545 316 A N 0.260 122.784 122.820 -0.492 0.000 1.969 316 A HA 0.156 4.479 4.320 0.005 0.000 0.218 316 A C 2.424 179.905 177.584 -0.171 0.000 1.169 316 A CA 1.153 53.031 52.037 -0.264 0.000 0.635 316 A CB -0.309 18.600 19.000 -0.152 0.000 0.810 316 A HN 0.361 nan 8.150 nan 0.000 0.445 317 L N -0.615 120.512 121.223 -0.160 0.000 2.044 317 L HA -0.117 4.226 4.340 0.005 0.000 0.205 317 L C 2.457 179.246 176.870 -0.135 0.000 1.075 317 L CA 1.154 55.923 54.840 -0.118 0.000 0.747 317 L CB -0.374 41.636 42.059 -0.081 0.000 0.903 317 L HN 0.363 nan 8.230 nan 0.000 0.435 318 I N -0.468 120.023 120.570 -0.131 0.000 2.252 318 I HA -0.301 3.872 4.170 0.005 0.000 0.245 318 I C 2.347 178.426 176.117 -0.064 0.000 1.102 318 I CA 1.239 62.511 61.300 -0.047 0.000 1.385 318 I CB -0.228 37.785 38.000 0.022 0.000 1.064 318 I HN 0.244 nan 8.210 nan 0.000 0.414 319 L N 0.627 121.763 121.223 -0.144 0.000 2.191 319 L HA -0.165 4.179 4.340 0.005 0.000 0.212 319 L C 2.746 179.541 176.870 -0.124 0.000 1.103 319 L CA 1.113 55.895 54.840 -0.097 0.000 0.769 319 L CB -0.761 41.229 42.059 -0.114 0.000 0.908 319 L HN 0.250 nan 8.230 nan 0.000 0.438 320 A N 0.069 122.740 122.820 -0.248 0.000 2.125 320 A HA -0.155 4.169 4.320 0.005 0.000 0.219 320 A C 2.160 179.399 177.584 -0.575 0.000 1.156 320 A CA 1.748 53.351 52.037 -0.724 0.000 0.671 320 A CB -0.703 17.881 19.000 -0.693 0.000 0.794 320 A HN 0.529 nan 8.150 nan 0.000 0.459 321 T N -2.488 111.919 114.554 -0.246 0.000 3.148 321 T HA 0.040 4.393 4.350 0.005 0.000 0.253 321 T C 0.409 175.101 174.700 -0.014 0.000 1.134 321 T CA 0.341 62.374 62.100 -0.111 0.000 1.051 321 T CB -0.359 68.521 68.868 0.020 0.000 0.959 321 T HN 0.295 nan 8.240 nan 0.000 0.525 322 D N 1.347 121.726 120.400 -0.035 0.000 2.348 322 D HA 0.051 4.695 4.640 0.005 0.000 0.259 322 D C 1.064 177.390 176.300 0.044 0.000 1.296 322 D CA -0.625 53.397 54.000 0.037 0.000 0.931 322 D CB 0.203 41.030 40.800 0.046 0.000 1.067 322 D HN 0.117 nan 8.370 nan 0.000 0.503 323 I N 3.642 124.261 120.570 0.081 0.000 2.248 323 I HA -0.270 3.903 4.170 0.005 0.000 0.248 323 I C 2.246 178.423 176.117 0.100 0.000 1.107 323 I CA 1.400 62.761 61.300 0.101 0.000 1.373 323 I CB -0.489 37.600 38.000 0.147 0.000 1.055 323 I HN 0.464 nan 8.210 nan 0.000 0.418 324 S N 0.493 116.246 115.700 0.090 0.000 2.423 324 S HA -0.217 4.256 4.470 0.005 0.000 0.238 324 S C 1.782 176.440 174.600 0.096 0.000 1.028 324 S CA 1.420 59.669 58.200 0.081 0.000 1.000 324 S CB -0.372 62.868 63.200 0.066 0.000 0.797 324 S HN 0.591 nan 8.310 nan 0.000 0.487 325 R N 0.426 121.002 120.500 0.127 0.000 2.609 325 R HA 0.264 4.607 4.340 0.005 0.000 0.326 325 R C 1.737 178.190 176.300 0.255 0.000 1.090 325 R CA -0.071 56.136 56.100 0.180 0.000 1.072 325 R CB -0.032 30.411 30.300 0.240 0.000 1.330 325 R HN 0.534 nan 8.270 nan 0.000 0.572 326 Q N 1.889 121.795 119.800 0.177 0.000 2.124 326 Q HA -0.178 4.165 4.340 0.005 0.000 0.202 326 Q C 1.635 177.739 176.000 0.173 0.000 0.977 326 Q CA 1.904 57.812 55.803 0.175 0.000 0.850 326 Q CB 0.137 28.944 28.738 0.115 0.000 0.901 326 Q HN 0.412 nan 8.270 nan 0.000 0.429 327 N N 0.417 119.193 118.700 0.126 0.000 2.149 327 N HA -0.242 4.501 4.740 0.005 0.000 0.188 327 N C 1.219 176.778 175.510 0.081 0.000 1.019 327 N CA 1.853 54.959 53.050 0.095 0.000 0.857 327 N CB -0.485 38.042 38.487 0.067 0.000 0.997 327 N HN 0.453 nan 8.380 nan 0.000 0.426 328 E N -0.017 120.224 120.200 0.068 0.000 2.051 328 E HA -0.147 4.206 4.350 0.005 0.000 0.192 328 E C 1.789 178.355 176.600 -0.056 0.000 0.991 328 E CA 1.145 57.530 56.400 -0.025 0.000 0.799 328 E CB -0.341 29.299 29.700 -0.100 0.000 0.748 328 E HN 0.422 nan 8.360 nan 0.000 0.449 329 Y N 0.466 120.779 120.300 0.022 0.000 2.200 329 Y HA -0.169 4.385 4.550 0.005 0.000 0.290 329 Y C 2.272 178.204 175.900 0.053 0.000 1.137 329 Y CA 0.757 58.865 58.100 0.013 0.000 1.163 329 Y CB -0.226 38.215 38.460 -0.033 0.000 0.988 329 Y HN 0.049 nan 8.280 nan 0.000 0.518 330 L N -0.817 120.536 121.223 0.217 0.000 2.056 330 L HA -0.184 4.159 4.340 0.005 0.000 0.207 330 L C 2.303 179.279 176.870 0.176 0.000 1.078 330 L CA 1.670 56.630 54.840 0.201 0.000 0.749 330 L CB -0.792 41.357 42.059 0.150 0.000 0.901 330 L HN 0.018 nan 8.230 nan 0.000 0.433 331 S N -0.561 115.205 115.700 0.110 0.000 2.368 331 S HA -0.173 4.301 4.470 0.005 0.000 0.225 331 S C 1.799 176.436 174.600 0.062 0.000 1.030 331 S CA 1.519 59.757 58.200 0.064 0.000 0.999 331 S CB -0.547 62.671 63.200 0.030 0.000 0.844 331 S HN 0.415 nan 8.310 nan 0.000 0.459 332 L N 0.955 122.223 121.223 0.075 0.000 1.994 332 L HA -0.025 4.318 4.340 0.005 0.000 0.208 332 L C 1.968 178.973 176.870 0.225 0.000 1.071 332 L CA 1.712 56.607 54.840 0.092 0.000 0.745 332 L CB -0.888 41.215 42.059 0.073 0.000 0.892 332 L HN 0.254 nan 8.230 nan 0.000 0.431 333 F N 0.681 120.672 119.950 0.069 0.000 2.095 333 F HA -0.242 4.288 4.527 0.005 0.000 0.298 333 F C 2.820 178.648 175.800 0.047 0.000 1.104 333 F CA 2.119 60.155 58.000 0.060 0.000 1.232 333 F CB -0.586 38.429 39.000 0.025 0.000 0.987 333 F HN 0.157 nan 8.300 nan 0.000 0.475 334 R N -0.224 120.305 120.500 0.048 0.000 2.081 334 R HA -0.145 4.198 4.340 0.005 0.000 0.235 334 R C 2.355 178.601 176.300 -0.090 0.000 1.131 334 R CA 1.811 57.861 56.100 -0.084 0.000 0.960 334 R CB -0.489 29.804 30.300 -0.012 0.000 0.856 334 R HN 0.273 nan 8.270 nan 0.000 0.436 335 S N 0.034 115.695 115.700 -0.066 0.000 2.359 335 S HA -0.170 4.303 4.470 0.005 0.000 0.224 335 S C 1.743 176.247 174.600 -0.160 0.000 1.035 335 S CA 1.195 59.319 58.200 -0.127 0.000 1.018 335 S CB -0.495 62.597 63.200 -0.181 0.000 0.876 335 S HN 0.488 nan 8.310 nan 0.000 0.448 336 H N 1.036 120.053 119.070 -0.088 0.000 2.353 336 H HA 0.043 4.602 4.556 0.006 0.000 0.300 336 H C 2.140 177.374 175.328 -0.157 0.000 1.090 336 H CA 1.131 57.107 56.048 -0.120 0.000 1.327 336 H CB -0.464 29.221 29.762 -0.128 0.000 1.383 336 H HN 0.313 nan 8.280 nan 0.000 0.508 337 L N 0.389 121.542 121.223 -0.117 0.000 2.141 337 L HA -0.159 4.184 4.340 0.005 0.000 0.209 337 L C 2.064 178.867 176.870 -0.112 0.000 1.094 337 L CA 0.864 55.598 54.840 -0.177 0.000 0.763 337 L CB -0.184 41.671 42.059 -0.340 0.000 0.908 337 L HN 0.134 nan 8.230 nan 0.000 0.437 338 D N 0.174 120.515 120.400 -0.098 0.000 2.091 338 D HA -0.113 4.530 4.640 0.005 0.000 0.199 338 D C 2.302 178.568 176.300 -0.057 0.000 0.980 338 D CA 1.099 55.054 54.000 -0.074 0.000 0.831 338 D CB -0.099 40.660 40.800 -0.070 0.000 0.987 338 D HN 0.224 nan 8.370 nan 0.000 0.460 339 R N 0.032 120.498 120.500 -0.057 0.000 2.189 339 R HA 0.053 4.397 4.340 0.005 0.000 0.223 339 R C 1.408 177.699 176.300 -0.016 0.000 1.092 339 R CA 0.804 56.883 56.100 -0.036 0.000 0.989 339 R CB -0.196 30.079 30.300 -0.041 0.000 0.876 339 R HN 0.183 nan 8.270 nan 0.000 0.457 340 G N 2.459 111.249 108.800 -0.017 0.000 2.249 340 G HA2 -0.264 3.699 3.960 0.005 0.000 0.273 340 G HA3 -0.264 3.699 3.960 0.005 0.000 0.273 340 G C 0.161 175.071 174.900 0.017 0.000 1.036 340 G CA 0.705 45.798 45.100 -0.012 0.000 0.824 340 G HN 0.593 nan 8.290 nan 0.000 0.504 341 D N -0.644 119.785 120.400 0.048 0.000 2.369 341 D HA 0.110 4.753 4.640 0.005 0.000 0.211 341 D C 1.253 177.598 176.300 0.074 0.000 1.077 341 D CA -0.433 53.620 54.000 0.088 0.000 0.842 341 D CB -0.109 40.771 40.800 0.134 0.000 0.947 341 D HN 0.468 nan 8.370 nan 0.000 0.509 342 L N 0.912 122.108 121.223 -0.045 0.000 2.513 342 L HA 0.049 4.393 4.340 0.005 0.000 0.272 342 L C 0.191 177.123 176.870 0.104 0.000 1.187 342 L CA -0.223 54.497 54.840 -0.199 0.000 0.895 342 L CB 0.791 42.758 42.059 -0.153 0.000 1.147 342 L HN 0.198 nan 8.230 nan 0.000 0.483 343 C N 5.837 125.383 119.300 0.410 0.000 2.291 343 C HA 0.325 4.789 4.460 0.005 0.000 0.322 343 C C 1.421 176.540 174.990 0.215 0.000 1.205 343 C CA -0.699 58.477 59.018 0.265 0.000 1.495 343 C CB -0.356 27.506 27.740 0.203 0.000 2.127 343 C HN 0.894 nan 8.230 nan 0.000 0.452 344 L N 3.083 124.393 121.223 0.144 0.000 2.362 344 L HA 0.004 4.347 4.340 0.005 0.000 0.219 344 L C 2.008 178.930 176.870 0.087 0.000 1.134 344 L CA 1.048 55.963 54.840 0.124 0.000 0.807 344 L CB -0.225 41.905 42.059 0.118 0.000 0.927 344 L HN 0.696 nan 8.230 nan 0.000 0.447 345 E N -0.104 120.135 120.200 0.065 0.000 2.502 345 E HA -0.028 4.326 4.350 0.005 0.000 0.194 345 E C -0.092 176.524 176.600 0.026 0.000 1.062 345 E CA 0.229 56.653 56.400 0.040 0.000 0.867 345 E CB -0.125 29.590 29.700 0.025 0.000 0.888 345 E HN 0.394 nan 8.360 nan 0.000 0.510 346 D N -0.781 119.635 120.400 0.027 0.000 2.232 346 D HA 0.092 4.735 4.640 0.005 0.000 0.242 346 D C 0.924 177.242 176.300 0.030 0.000 1.093 346 D CA -0.060 53.926 54.000 -0.023 0.000 0.845 346 D CB 1.240 41.948 40.800 -0.152 0.000 1.124 346 D HN -0.289 nan 8.370 nan 0.000 0.467 347 T N 2.776 117.352 114.554 0.037 0.000 2.684 347 T HA -0.177 4.177 4.350 0.005 0.000 0.267 347 T C 1.803 176.593 174.700 0.150 0.000 1.036 347 T CA 1.220 63.392 62.100 0.119 0.000 1.148 347 T CB -0.096 68.813 68.868 0.067 0.000 0.863 347 T HN 0.354 nan 8.240 nan 0.000 0.436 348 R N 0.226 120.753 120.500 0.044 0.000 2.080 348 R HA -0.032 4.311 4.340 0.005 0.000 0.236 348 R C 2.364 178.747 176.300 0.137 0.000 1.137 348 R CA 1.625 57.759 56.100 0.057 0.000 0.943 348 R CB -0.625 29.672 30.300 -0.007 0.000 0.846 348 R HN 0.641 nan 8.270 nan 0.000 0.431 349 H N -1.049 118.018 119.070 -0.006 0.000 2.352 349 H HA -0.128 4.431 4.556 0.005 0.000 0.299 349 H C 2.248 177.554 175.328 -0.036 0.000 1.097 349 H CA 1.302 57.310 56.048 -0.067 0.000 1.311 349 H CB 0.060 29.777 29.762 -0.075 0.000 1.377 349 H HN 0.103 nan 8.280 nan 0.000 0.504 350 R N 0.142 120.733 120.500 0.152 0.000 2.096 350 R HA -0.140 4.204 4.340 0.005 0.000 0.235 350 R C 1.946 178.236 176.300 -0.017 0.000 1.127 350 R CA 1.355 57.494 56.100 0.065 0.000 0.968 350 R CB -0.075 30.267 30.300 0.069 0.000 0.861 350 R HN 0.512 nan 8.270 nan 0.000 0.440 351 H N -0.415 118.660 119.070 0.008 0.000 2.502 351 H HA -0.084 4.475 4.556 0.006 0.000 0.283 351 H C 1.889 177.188 175.328 -0.049 0.000 1.015 351 H CA 1.063 57.100 56.048 -0.018 0.000 1.298 351 H CB 0.332 30.090 29.762 -0.006 0.000 1.411 351 H HN 0.186 nan 8.280 nan 0.000 0.556 352 L N 0.676 121.926 121.223 0.045 0.000 2.056 352 L HA -0.105 4.238 4.340 0.005 0.000 0.207 352 L C 2.208 178.974 176.870 -0.174 0.000 1.078 352 L CA 1.194 56.017 54.840 -0.029 0.000 0.749 352 L CB -0.845 41.192 42.059 -0.037 0.000 0.901 352 L HN -0.087 nan 8.230 nan 0.000 0.433 353 V N -0.087 119.703 119.914 -0.207 0.000 2.295 353 V HA -0.298 3.825 4.120 0.005 0.000 0.246 353 V C 2.664 178.622 176.094 -0.226 0.000 1.049 353 V CA 2.077 64.175 62.300 -0.337 0.000 1.024 353 V CB -0.605 31.019 31.823 -0.332 0.000 0.648 353 V HN 0.463 nan 8.190 nan 0.000 0.447 354 L N -0.664 120.460 121.223 -0.166 0.000 2.083 354 L HA -0.255 4.089 4.340 0.005 0.000 0.209 354 L C 2.653 179.415 176.870 -0.180 0.000 1.083 354 L CA 1.592 56.337 54.840 -0.158 0.000 0.752 354 L CB -0.534 41.383 42.059 -0.237 0.000 0.899 354 L HN 0.382 nan 8.230 nan 0.000 0.433 355 Q N -1.063 118.634 119.800 -0.171 0.000 2.119 355 Q HA -0.178 4.165 4.340 0.005 0.000 0.201 355 Q C 2.268 178.088 176.000 -0.300 0.000 0.972 355 Q CA 1.269 56.958 55.803 -0.189 0.000 0.847 355 Q CB -0.008 28.673 28.738 -0.096 0.000 0.903 355 Q HN 0.395 nan 8.270 nan 0.000 0.433 356 M N -0.496 118.873 119.600 -0.386 0.000 2.254 356 M HA -0.026 4.457 4.480 0.005 0.000 0.265 356 M C 2.150 178.104 176.300 -0.576 0.000 1.066 356 M CA 1.127 56.105 55.300 -0.538 0.000 1.123 356 M CB -1.013 31.013 32.600 -0.958 0.000 1.388 356 M HN 0.223 nan 8.290 nan 0.000 0.425 357 A N 0.047 122.555 122.820 -0.519 0.000 1.929 357 A HA -0.104 4.219 4.320 0.005 0.000 0.216 357 A C 2.203 179.583 177.584 -0.340 0.000 1.176 357 A CA 1.092 52.721 52.037 -0.680 0.000 0.628 357 A CB -0.759 18.045 19.000 -0.327 0.000 0.816 357 A HN 0.398 nan 8.150 nan 0.000 0.444 358 L N -0.092 120.978 121.223 -0.254 0.000 2.056 358 L HA -0.079 4.264 4.340 0.005 0.000 0.207 358 L C 2.141 178.867 176.870 -0.240 0.000 1.078 358 L CA 2.118 56.833 54.840 -0.209 0.000 0.749 358 L CB -0.591 41.348 42.059 -0.201 0.000 0.901 358 L HN 0.316 nan 8.230 nan 0.000 0.433 359 K N -1.282 118.942 120.400 -0.293 0.000 2.063 359 K HA -0.203 4.120 4.320 0.005 0.000 0.208 359 K C 2.136 178.598 176.600 -0.231 0.000 1.048 359 K CA 1.740 57.869 56.287 -0.263 0.000 0.928 359 K CB -0.480 31.831 32.500 -0.316 0.000 0.713 359 K HN 0.459 nan 8.250 nan 0.000 0.442 360 C N 0.270 119.342 119.300 -0.380 0.000 2.436 360 C HA -0.089 4.374 4.460 0.005 0.000 0.277 360 C C 2.889 177.969 174.990 0.150 0.000 1.241 360 C CA 0.869 59.651 59.018 -0.393 0.000 1.721 360 C CB -0.886 26.260 27.740 -0.989 0.000 2.043 360 C HN 0.566 nan 8.230 nan 0.000 0.472 361 A N 0.351 123.277 122.820 0.176 0.000 1.948 361 A HA -0.277 4.047 4.320 0.005 0.000 0.220 361 A C 1.815 179.399 177.584 0.001 0.000 1.177 361 A CA 2.465 54.591 52.037 0.147 0.000 0.636 361 A CB -0.724 18.262 19.000 -0.024 0.000 0.815 361 A HN 0.605 nan 8.150 nan 0.000 0.449 362 D N -0.384 119.982 120.400 -0.057 0.000 2.264 362 D HA -0.065 4.578 4.640 0.005 0.000 0.208 362 D C 1.213 177.620 176.300 0.178 0.000 0.966 362 D CA 1.341 55.333 54.000 -0.014 0.000 0.864 362 D CB -0.125 40.646 40.800 -0.047 0.000 0.933 362 D HN 0.636 nan 8.370 nan 0.000 0.499 363 I N -1.784 118.922 120.570 0.226 0.000 3.491 363 I HA 0.255 4.428 4.170 0.005 0.000 0.332 363 I C 0.981 177.313 176.117 0.358 0.000 1.565 363 I CA -0.528 60.984 61.300 0.354 0.000 1.050 363 I CB -0.072 38.182 38.000 0.422 0.000 1.348 363 I HN 0.018 nan 8.210 nan 0.000 0.506 364 C N -2.264 117.217 119.300 0.302 0.000 2.626 364 C HA 0.279 4.743 4.460 0.005 0.000 0.266 364 C C 1.759 176.818 174.990 0.116 0.000 1.317 364 C CA -0.035 59.127 59.018 0.240 0.000 1.716 364 C CB -2.218 25.809 27.740 0.477 0.000 1.819 364 C HN 0.650 nan 8.230 nan 0.000 0.578 365 N N 2.831 121.572 118.700 0.068 0.000 2.060 365 N HA -0.116 4.627 4.740 0.005 0.000 0.195 365 N C -1.186 174.433 175.510 0.182 0.000 1.028 365 N CA 1.726 54.800 53.050 0.040 0.000 0.861 365 N CB -0.694 37.815 38.487 0.038 0.000 1.029 365 N HN 0.455 nan 8.380 nan 0.000 0.428 366 P HA 0.046 nan 4.420 nan 0.000 0.230 366 P C 0.175 177.569 177.300 0.156 0.000 1.158 366 P CA 0.780 64.004 63.100 0.208 0.000 0.769 366 P CB 0.140 31.941 31.700 0.168 0.000 0.807 367 C N -1.009 118.349 119.300 0.096 0.000 2.697 367 C HA 0.223 4.686 4.460 0.005 0.000 0.267 367 C C 1.219 176.447 174.990 0.397 0.000 1.278 367 C CA -0.308 58.806 59.018 0.161 0.000 1.708 367 C CB -1.198 26.503 27.740 -0.065 0.000 1.860 367 C HN 0.148 nan 8.230 nan 0.000 0.589 368 R N 0.752 121.357 120.500 0.174 0.000 2.549 368 R HA 0.306 4.649 4.340 0.005 0.000 0.259 368 R C 0.389 176.490 176.300 -0.332 0.000 1.095 368 R CA -0.135 55.912 56.100 -0.088 0.000 1.148 368 R CB -0.099 30.138 30.300 -0.105 0.000 1.181 368 R HN 0.144 nan 8.270 nan 0.000 0.571 369 T N 1.035 115.307 114.554 -0.470 0.000 2.940 369 T HA -0.078 4.275 4.350 0.005 0.000 0.309 369 T C 1.503 176.217 174.700 0.025 0.000 1.056 369 T CA -0.107 61.835 62.100 -0.263 0.000 1.137 369 T CB 0.173 69.001 68.868 -0.067 0.000 0.976 369 T HN 0.544 nan 8.240 nan 0.000 0.547 370 W N 4.298 125.612 121.300 0.023 0.000 2.275 370 W HA -0.253 4.410 4.660 0.005 0.000 0.321 370 W C 1.560 178.074 176.519 -0.009 0.000 1.269 370 W CA 1.978 59.332 57.345 0.016 0.000 1.274 370 W CB -0.072 29.381 29.460 -0.011 0.000 1.141 370 W HN 0.803 nan 8.180 nan 0.000 0.493 371 E N 0.407 120.527 120.200 -0.134 0.000 2.160 371 E HA -0.210 4.144 4.350 0.005 0.000 0.195 371 E C 2.234 178.664 176.600 -0.283 0.000 0.991 371 E CA 1.732 57.982 56.400 -0.250 0.000 0.810 371 E CB -0.721 28.935 29.700 -0.073 0.000 0.742 371 E HN 0.478 nan 8.360 nan 0.000 0.466 372 L N -0.068 121.060 121.223 -0.158 0.000 2.102 372 L HA -0.045 4.298 4.340 0.005 0.000 0.202 372 L C 2.654 179.515 176.870 -0.015 0.000 1.076 372 L CA 0.775 55.582 54.840 -0.056 0.000 0.761 372 L CB -0.482 41.608 42.059 0.053 0.000 0.921 372 L HN 0.037 nan 8.230 nan 0.000 0.444 373 S N 0.232 115.945 115.700 0.021 0.000 2.387 373 S HA -0.284 4.189 4.470 0.005 0.000 0.230 373 S C 2.092 176.662 174.600 -0.051 0.000 1.035 373 S CA 1.855 60.133 58.200 0.129 0.000 1.014 373 S CB -0.152 63.119 63.200 0.118 0.000 0.836 373 S HN 0.308 nan 8.310 nan 0.000 0.466 374 K N 0.171 120.266 120.400 -0.509 0.000 2.057 374 K HA -0.117 4.207 4.320 0.005 0.000 0.207 374 K C 2.347 178.779 176.600 -0.279 0.000 1.049 374 K CA 1.558 57.486 56.287 -0.599 0.000 0.931 374 K CB -0.221 31.603 32.500 -1.127 0.000 0.714 374 K HN 0.519 nan 8.250 nan 0.000 0.440 375 Q N -0.798 118.777 119.800 -0.375 0.000 2.119 375 Q HA -0.165 4.178 4.340 0.005 0.000 0.201 375 Q C 1.891 177.725 176.000 -0.277 0.000 0.972 375 Q CA 1.828 57.342 55.803 -0.481 0.000 0.847 375 Q CB -0.150 28.009 28.738 -0.965 0.000 0.903 375 Q HN 0.459 nan 8.270 nan 0.000 0.433 376 W N 0.456 121.765 121.300 0.015 0.000 2.381 376 W HA -0.127 4.536 4.660 0.005 0.000 0.301 376 W C 2.594 179.098 176.519 -0.027 0.000 1.205 376 W CA 0.644 58.065 57.345 0.127 0.000 1.285 376 W CB -0.126 29.460 29.460 0.211 0.000 1.133 376 W HN 0.004 nan 8.180 nan 0.000 0.521 377 S N 0.310 116.114 115.700 0.174 0.000 2.383 377 S HA -0.209 4.265 4.470 0.005 0.000 0.229 377 S C 1.398 175.922 174.600 -0.127 0.000 1.030 377 S CA 1.629 59.826 58.200 -0.005 0.000 1.002 377 S CB -0.333 62.952 63.200 0.142 0.000 0.829 377 S HN 0.379 nan 8.310 nan 0.000 0.467 378 E N 0.698 120.859 120.200 -0.066 0.000 2.158 378 E HA -0.030 4.323 4.350 0.005 0.000 0.191 378 E C 2.065 178.568 176.600 -0.162 0.000 0.982 378 E CA 0.691 57.023 56.400 -0.113 0.000 0.823 378 E CB 0.020 29.669 29.700 -0.084 0.000 0.766 378 E HN 0.415 nan 8.360 nan 0.000 0.468 379 K N 0.491 120.829 120.400 -0.103 0.000 2.116 379 K HA -0.039 4.284 4.320 0.005 0.000 0.203 379 K C 2.224 178.723 176.600 -0.168 0.000 1.052 379 K CA 0.649 56.900 56.287 -0.059 0.000 0.952 379 K CB -0.058 32.502 32.500 0.100 0.000 0.729 379 K HN -0.012 nan 8.250 nan 0.000 0.446 380 V N 1.338 121.033 119.914 -0.365 0.000 2.453 380 V HA -0.205 3.918 4.120 0.005 0.000 0.247 380 V C 1.724 177.181 176.094 -1.061 0.000 1.048 380 V CA 2.059 63.786 62.300 -0.955 0.000 1.049 380 V CB -0.251 30.743 31.823 -1.381 0.000 0.672 380 V HN 0.334 nan 8.190 nan 0.000 0.457 381 T N -0.197 113.904 114.554 -0.755 0.000 2.821 381 T HA -0.172 4.181 4.350 0.005 0.000 0.267 381 T C 1.758 176.035 174.700 -0.705 0.000 1.046 381 T CA 1.692 63.322 62.100 -0.784 0.000 1.139 381 T CB -0.205 68.234 68.868 -0.714 0.000 0.871 381 T HN 0.714 nan 8.240 nan 0.000 0.454 382 E N 0.990 120.939 120.200 -0.417 0.000 2.077 382 E HA -0.210 4.144 4.350 0.005 0.000 0.193 382 E C 2.179 178.747 176.600 -0.053 0.000 0.989 382 E CA 1.200 57.493 56.400 -0.178 0.000 0.800 382 E CB -0.026 29.612 29.700 -0.104 0.000 0.746 382 E HN 0.597 nan 8.360 nan 0.000 0.452 383 E N -0.760 119.364 120.200 -0.126 0.000 2.072 383 E HA -0.163 4.190 4.350 0.005 0.000 0.191 383 E C 1.814 178.522 176.600 0.179 0.000 0.985 383 E CA 0.855 57.261 56.400 0.010 0.000 0.801 383 E CB -0.069 29.600 29.700 -0.052 0.000 0.750 383 E HN 0.230 nan 8.360 nan 0.000 0.452 384 F N 0.291 120.204 119.950 -0.061 0.000 2.069 384 F HA -0.185 4.345 4.527 0.006 0.000 0.298 384 F C 2.177 178.091 175.800 0.191 0.000 1.113 384 F CA 0.855 58.856 58.000 0.001 0.000 1.214 384 F CB -1.055 37.883 39.000 -0.103 0.000 0.978 384 F HN 0.126 nan 8.300 nan 0.000 0.474 385 F N -0.394 119.674 119.950 0.197 0.000 2.202 385 F HA -0.210 4.320 4.527 0.006 0.000 0.301 385 F C 2.784 178.632 175.800 0.079 0.000 1.082 385 F CA 1.287 59.341 58.000 0.091 0.000 1.313 385 F CB -1.644 37.381 39.000 0.042 0.000 1.024 385 F HN 0.220 nan 8.300 nan 0.000 0.495 386 H N 0.423 119.632 119.070 0.232 0.000 2.389 386 H HA -0.156 4.403 4.556 0.006 0.000 0.299 386 H C 2.204 177.596 175.328 0.106 0.000 1.081 386 H CA 1.715 57.844 56.048 0.135 0.000 1.345 386 H CB -0.049 29.769 29.762 0.094 0.000 1.393 386 H HN 0.387 nan 8.280 nan 0.000 0.520 387 Q N 0.200 120.054 119.800 0.089 0.000 2.079 387 Q HA -0.082 4.261 4.340 0.005 0.000 0.200 387 Q C 2.442 178.465 176.000 0.039 0.000 0.974 387 Q CA 1.451 57.237 55.803 -0.029 0.000 0.840 387 Q CB -0.284 28.445 28.738 -0.017 0.000 0.898 387 Q HN 0.522 nan 8.270 nan 0.000 0.430 388 G N 0.770 109.624 108.800 0.089 0.000 2.440 388 G HA2 -0.274 3.689 3.960 0.005 0.000 0.218 388 G HA3 -0.274 3.689 3.960 0.005 0.000 0.218 388 G C 1.000 175.912 174.900 0.019 0.000 1.154 388 G CA 1.043 46.186 45.100 0.071 0.000 0.767 388 G HN 0.393 nan 8.290 nan 0.000 0.552 389 D N 0.619 120.999 120.400 -0.033 0.000 2.144 389 D HA -0.076 4.567 4.640 0.005 0.000 0.199 389 D C 2.532 178.805 176.300 -0.044 0.000 0.984 389 D CA 0.525 54.489 54.000 -0.060 0.000 0.834 389 D CB -0.126 40.625 40.800 -0.082 0.000 0.955 389 D HN 0.386 nan 8.370 nan 0.000 0.465 390 I N 1.131 121.677 120.570 -0.041 0.000 2.252 390 I HA -0.216 3.958 4.170 0.005 0.000 0.245 390 I C 2.249 178.514 176.117 0.246 0.000 1.102 390 I CA 1.021 62.404 61.300 0.138 0.000 1.385 390 I CB -0.221 37.868 38.000 0.148 0.000 1.064 390 I HN -0.027 nan 8.210 nan 0.000 0.414 391 E N 0.924 121.255 120.200 0.218 0.000 2.077 391 E HA -0.289 4.065 4.350 0.005 0.000 0.193 391 E C 2.128 178.766 176.600 0.063 0.000 0.989 391 E CA 1.247 57.756 56.400 0.181 0.000 0.800 391 E CB -0.135 29.673 29.700 0.179 0.000 0.746 391 E HN 0.389 nan 8.360 nan 0.000 0.452 392 K N 1.687 122.097 120.400 0.017 0.000 2.026 392 K HA -0.207 4.117 4.320 0.005 0.000 0.208 392 K C 2.208 178.686 176.600 -0.204 0.000 1.048 392 K CA 1.489 57.747 56.287 -0.047 0.000 0.929 392 K CB 0.004 32.494 32.500 -0.018 0.000 0.713 392 K HN -0.115 nan 8.250 nan 0.000 0.439 393 K N -0.516 119.747 120.400 -0.228 0.000 2.097 393 K HA -0.163 4.161 4.320 0.005 0.000 0.206 393 K C 0.838 176.973 176.600 -0.775 0.000 1.049 393 K CA 1.494 57.498 56.287 -0.472 0.000 0.933 393 K CB -0.003 32.212 32.500 -0.474 0.000 0.717 393 K HN 0.257 nan 8.250 nan 0.000 0.442 394 Y N 0.086 120.220 120.300 -0.277 0.000 2.607 394 Y HA 0.159 4.713 4.550 0.005 0.000 0.266 394 Y C -0.549 175.250 175.900 -0.167 0.000 1.178 394 Y CA -0.465 57.504 58.100 -0.219 0.000 1.226 394 Y CB 0.260 38.688 38.460 -0.053 0.000 1.144 394 Y HN 0.123 nan 8.280 nan 0.000 0.528 395 H N -0.172 118.949 119.070 0.085 0.000 2.672 395 H HA -0.180 4.379 4.556 0.005 0.000 0.325 395 H C 0.447 175.801 175.328 0.043 0.000 1.158 395 H CA 0.927 57.004 56.048 0.049 0.000 1.134 395 H CB -1.658 28.123 29.762 0.032 0.000 1.553 395 H HN 0.507 nan 8.280 nan 0.000 0.419 396 L N -0.634 120.645 121.223 0.093 0.000 2.664 396 L HA 0.317 4.660 4.340 0.005 0.000 0.233 396 L C 1.343 178.222 176.870 0.017 0.000 1.113 396 L CA 0.520 55.373 54.840 0.023 0.000 0.896 396 L CB 0.732 42.757 42.059 -0.056 0.000 1.163 396 L HN 0.590 nan 8.230 nan 0.000 0.497 397 G N 1.059 109.888 108.800 0.049 0.000 3.322 397 G HA2 -0.144 3.819 3.960 0.005 0.000 0.686 397 G HA3 -0.144 3.819 3.960 0.005 0.000 0.686 397 G C -0.634 174.296 174.900 0.050 0.000 1.015 397 G CA -0.953 44.172 45.100 0.042 0.000 0.826 397 G HN -0.141 nan 8.290 nan 0.000 0.538 398 V N 3.468 123.412 119.914 0.050 0.000 2.415 398 V HA 0.323 4.446 4.120 0.005 0.000 0.267 398 V C 1.402 177.522 176.094 0.044 0.000 1.042 398 V CA 0.400 62.733 62.300 0.054 0.000 1.000 398 V CB 0.714 32.560 31.823 0.040 0.000 1.015 398 V HN 0.932 nan 8.190 nan 0.000 0.478 399 S N 7.378 123.112 115.700 0.057 0.000 2.572 399 S HA 0.150 4.623 4.470 0.005 0.000 0.267 399 S C -2.106 172.491 174.600 -0.006 0.000 1.361 399 S CA -0.439 57.777 58.200 0.027 0.000 1.009 399 S CB 0.122 63.343 63.200 0.034 0.000 0.888 399 S HN 0.609 nan 8.310 nan 0.000 0.553 400 P HA 0.258 nan 4.420 nan 0.000 0.271 400 P C 0.027 177.268 177.300 -0.098 0.000 1.216 400 P CA -0.078 62.997 63.100 -0.042 0.000 0.776 400 P CB 0.349 32.023 31.700 -0.043 0.000 0.881 401 L N 0.959 122.157 121.223 -0.042 0.000 5.060 401 L HA -0.217 4.126 4.340 0.005 0.000 0.408 401 L C 0.942 177.868 176.870 0.094 0.000 0.917 401 L CA 0.992 55.813 54.840 -0.033 0.000 1.627 401 L CB -2.671 39.210 42.059 -0.296 0.000 1.732 401 L HN 0.424 nan 8.230 nan 0.000 0.611 402 C N -0.669 118.677 119.300 0.078 0.000 2.855 402 C HA 0.304 4.767 4.460 0.005 0.000 0.279 402 C C 1.021 176.094 174.990 0.138 0.000 1.270 402 C CA -0.654 58.491 59.018 0.211 0.000 1.702 402 C CB -0.283 27.516 27.740 0.098 0.000 1.949 402 C HN 0.429 nan 8.230 nan 0.000 0.618 403 D N 1.526 121.931 120.400 0.007 0.000 2.412 403 D HA 0.111 4.754 4.640 0.005 0.000 0.224 403 D C 1.391 177.342 176.300 -0.581 0.000 1.093 403 D CA -0.173 53.710 54.000 -0.195 0.000 0.850 403 D CB 0.662 41.421 40.800 -0.067 0.000 1.046 403 D HN 0.481 nan 8.370 nan 0.000 0.507 404 R N 3.114 122.947 120.500 -1.111 0.000 2.285 404 R HA -0.088 4.255 4.340 0.005 0.000 0.213 404 R C 0.605 176.448 176.300 -0.760 0.000 1.068 404 R CA 0.997 56.157 56.100 -1.567 0.000 1.004 404 R CB -0.135 29.354 30.300 -1.352 0.000 0.873 404 R HN 0.418 nan 8.270 nan 0.000 0.467 405 H N 0.517 119.406 119.070 -0.302 0.000 2.547 405 H HA 0.063 4.622 4.556 0.006 0.000 0.272 405 H C 1.352 176.626 175.328 -0.091 0.000 0.971 405 H CA 1.629 57.588 56.048 -0.149 0.000 1.245 405 H CB 0.841 30.541 29.762 -0.104 0.000 1.440 405 H HN 0.466 nan 8.280 nan 0.000 0.540 406 T N -2.184 112.374 114.554 0.006 0.000 3.043 406 T HA 0.243 4.596 4.350 0.005 0.000 0.272 406 T C 0.220 174.939 174.700 0.031 0.000 0.990 406 T CA -0.346 61.770 62.100 0.027 0.000 0.897 406 T CB 0.638 69.525 68.868 0.032 0.000 1.111 406 T HN 0.091 nan 8.240 nan 0.000 0.529 407 E N 1.446 121.658 120.200 0.020 0.000 2.265 407 E HA 0.440 4.794 4.350 0.005 0.000 0.262 407 E C -1.195 175.529 176.600 0.206 0.000 0.889 407 E CA -0.519 55.946 56.400 0.109 0.000 0.789 407 E CB 2.081 31.870 29.700 0.148 0.000 1.221 407 E HN 0.212 nan 8.360 nan 0.000 0.414 408 S N 2.897 118.695 115.700 0.163 0.000 2.565 408 S HA 0.159 4.632 4.470 0.005 0.000 0.276 408 S C 1.136 175.810 174.600 0.123 0.000 1.326 408 S CA -0.409 57.891 58.200 0.167 0.000 1.045 408 S CB 0.601 63.873 63.200 0.120 0.000 0.918 408 S HN 0.727 nan 8.310 nan 0.000 0.505 409 I N 4.328 124.946 120.570 0.080 0.000 2.361 409 I HA -0.080 4.093 4.170 0.005 0.000 0.251 409 I C 2.015 177.908 176.117 -0.373 0.000 1.133 409 I CA 1.768 62.979 61.300 -0.148 0.000 1.413 409 I CB -0.496 37.418 38.000 -0.143 0.000 1.073 409 I HN 0.809 nan 8.210 nan 0.000 0.424 410 A N 0.781 123.484 122.820 -0.196 0.000 1.872 410 A HA -0.177 4.146 4.320 0.005 0.000 0.214 410 A C 2.063 179.574 177.584 -0.122 0.000 1.187 410 A CA 1.558 53.476 52.037 -0.198 0.000 0.614 410 A CB -0.783 18.367 19.000 0.249 0.000 0.826 410 A HN 0.494 nan 8.150 nan 0.000 0.442 411 N N 0.072 118.771 118.700 -0.003 0.000 2.223 411 N HA -0.095 4.648 4.740 0.005 0.000 0.185 411 N C 1.676 177.200 175.510 0.024 0.000 1.016 411 N CA 1.289 54.364 53.050 0.041 0.000 0.863 411 N CB -0.319 38.214 38.487 0.076 0.000 0.983 411 N HN 0.562 nan 8.380 nan 0.000 0.429 412 I N 1.313 121.867 120.570 -0.026 0.000 2.163 412 I HA -0.256 3.918 4.170 0.005 0.000 0.240 412 I C 2.309 178.414 176.117 -0.020 0.000 1.081 412 I CA 0.960 62.255 61.300 -0.007 0.000 1.353 412 I CB -0.115 37.864 38.000 -0.036 0.000 1.054 412 I HN 0.075 nan 8.210 nan 0.000 0.407 413 Q N 0.509 120.180 119.800 -0.215 0.000 2.050 413 Q HA -0.162 4.181 4.340 0.005 0.000 0.202 413 Q C 2.284 178.292 176.000 0.013 0.000 0.980 413 Q CA 1.689 57.382 55.803 -0.184 0.000 0.840 413 Q CB -0.463 27.816 28.738 -0.765 0.000 0.898 413 Q HN 0.560 nan 8.270 nan 0.000 0.424 414 I N 0.343 120.899 120.570 -0.024 0.000 2.127 414 I HA -0.257 3.917 4.170 0.005 0.000 0.241 414 I C 2.353 178.517 176.117 0.078 0.000 1.075 414 I CA 1.491 62.838 61.300 0.078 0.000 1.334 414 I CB -0.809 37.249 38.000 0.096 0.000 1.040 414 I HN 0.254 nan 8.210 nan 0.000 0.405 415 G N 0.504 109.381 108.800 0.127 0.000 2.440 415 G HA2 -0.320 3.644 3.960 0.005 0.000 0.218 415 G HA3 -0.320 3.644 3.960 0.005 0.000 0.218 415 G C 1.592 176.656 174.900 0.273 0.000 1.154 415 G CA 0.610 45.841 45.100 0.218 0.000 0.767 415 G HN 0.322 nan 8.290 nan 0.000 0.552 416 F N 1.374 121.386 119.950 0.102 0.000 2.095 416 F HA -0.033 4.497 4.527 0.005 0.000 0.298 416 F C 2.714 178.574 175.800 0.100 0.000 1.104 416 F CA 1.651 59.717 58.000 0.109 0.000 1.232 416 F CB -0.277 38.762 39.000 0.065 0.000 0.987 416 F HN 0.094 nan 8.300 nan 0.000 0.475 417 M N -0.718 118.847 119.600 -0.059 0.000 2.175 417 M HA -0.181 4.303 4.480 0.005 0.000 0.264 417 M C 1.979 178.201 176.300 -0.130 0.000 1.063 417 M CA 2.073 57.281 55.300 -0.153 0.000 1.119 417 M CB -0.759 31.849 32.600 0.015 0.000 1.377 417 M HN 0.079 nan 8.290 nan 0.000 0.415 418 T N -0.666 113.793 114.554 -0.157 0.000 2.770 418 T HA -0.119 4.235 4.350 0.005 0.000 0.263 418 T C 1.347 175.832 174.700 -0.359 0.000 1.039 418 T CA 1.348 63.248 62.100 -0.334 0.000 1.142 418 T CB -0.262 68.231 68.868 -0.624 0.000 0.868 418 T HN 0.414 nan 8.240 nan 0.000 0.435 419 Y N -0.365 119.957 120.300 0.037 0.000 2.497 419 Y HA 0.407 4.960 4.550 0.006 0.000 0.265 419 Y C 1.823 177.744 175.900 0.036 0.000 1.111 419 Y CA -0.012 58.117 58.100 0.047 0.000 1.288 419 Y CB 0.268 38.770 38.460 0.071 0.000 1.082 419 Y HN 0.081 nan 8.280 nan 0.000 0.536 420 L N -2.459 118.822 121.223 0.096 0.000 2.641 420 L HA 0.049 4.392 4.340 0.005 0.000 0.207 420 L C 1.853 178.685 176.870 -0.064 0.000 1.049 420 L CA 0.093 54.955 54.840 0.036 0.000 0.866 420 L CB -0.217 41.900 42.059 0.097 0.000 1.264 420 L HN -0.143 nan 8.230 nan 0.000 0.483 421 V N 0.209 119.972 119.914 -0.252 0.000 2.283 421 V HA -0.212 3.911 4.120 0.005 0.000 0.243 421 V C 2.246 178.441 176.094 0.169 0.000 1.039 421 V CA 1.848 64.105 62.300 -0.073 0.000 1.016 421 V CB -0.337 31.310 31.823 -0.294 0.000 0.650 421 V HN 0.365 nan 8.190 nan 0.000 0.449 422 E N -0.119 120.116 120.200 0.058 0.000 2.058 422 E HA -0.196 4.158 4.350 0.005 0.000 0.194 422 E C -0.156 176.523 176.600 0.131 0.000 0.997 422 E CA 1.860 58.322 56.400 0.103 0.000 0.801 422 E CB -0.985 28.732 29.700 0.028 0.000 0.746 422 E HN 0.539 nan 8.360 nan 0.000 0.450 423 P HA -0.165 nan 4.420 nan 0.000 0.216 423 P C 1.409 178.774 177.300 0.108 0.000 1.153 423 P CA 0.797 63.956 63.100 0.099 0.000 0.848 423 P CB 0.057 31.816 31.700 0.098 0.000 0.787 424 L N -1.305 119.969 121.223 0.085 0.000 1.994 424 L HA -0.092 4.251 4.340 0.005 0.000 0.208 424 L C 2.051 178.890 176.870 -0.051 0.000 1.071 424 L CA 1.927 56.758 54.840 -0.015 0.000 0.745 424 L CB -1.526 40.436 42.059 -0.162 0.000 0.892 424 L HN -0.138 nan 8.230 nan 0.000 0.431 425 F N -0.803 119.206 119.950 0.099 0.000 2.502 425 F HA -0.098 4.432 4.527 0.005 0.000 0.298 425 F C 2.269 178.174 175.800 0.176 0.000 1.111 425 F CA 1.261 59.347 58.000 0.144 0.000 1.445 425 F CB -0.858 38.187 39.000 0.074 0.000 1.081 425 F HN 0.063 nan 8.300 nan 0.000 0.558 426 T N -0.942 113.760 114.554 0.246 0.000 2.770 426 T HA -0.112 4.241 4.350 0.005 0.000 0.263 426 T C 1.912 176.690 174.700 0.131 0.000 1.039 426 T CA 1.108 63.304 62.100 0.161 0.000 1.142 426 T CB -0.079 68.853 68.868 0.107 0.000 0.868 426 T HN 0.081 nan 8.240 nan 0.000 0.435 427 E N 0.611 120.892 120.200 0.137 0.000 2.051 427 E HA -0.124 4.229 4.350 0.005 0.000 0.192 427 E C 1.882 178.580 176.600 0.163 0.000 0.991 427 E CA 0.780 57.233 56.400 0.088 0.000 0.799 427 E CB -0.431 29.355 29.700 0.143 0.000 0.748 427 E HN 0.631 nan 8.360 nan 0.000 0.449 428 W N 1.427 122.815 121.300 0.147 0.000 2.342 428 W HA -0.162 4.501 4.660 0.005 0.000 0.297 428 W C 1.906 178.518 176.519 0.154 0.000 1.213 428 W CA 1.904 59.370 57.345 0.201 0.000 1.251 428 W CB -0.101 29.322 29.460 -0.063 0.000 1.136 428 W HN 0.039 nan 8.180 nan 0.000 0.526 429 A N 0.973 123.875 122.820 0.137 0.000 2.015 429 A HA -0.143 4.181 4.320 0.005 0.000 0.219 429 A C 2.021 179.548 177.584 -0.095 0.000 1.163 429 A CA 1.258 53.302 52.037 0.011 0.000 0.646 429 A CB -0.694 18.363 19.000 0.095 0.000 0.806 429 A HN 0.352 nan 8.150 nan 0.000 0.448 430 R N -2.069 118.385 120.500 -0.076 0.000 2.115 430 R HA -0.037 4.306 4.340 0.005 0.000 0.226 430 R C 1.895 178.089 176.300 -0.176 0.000 1.100 430 R CA 1.458 57.487 56.100 -0.118 0.000 0.980 430 R CB -0.323 29.906 30.300 -0.119 0.000 0.875 430 R HN 0.635 nan 8.270 nan 0.000 0.445 431 F N 0.390 120.121 119.950 -0.365 0.000 2.147 431 F HA 0.085 4.615 4.527 0.006 0.000 0.291 431 F C 1.021 176.543 175.800 -0.463 0.000 1.093 431 F CA 0.828 58.575 58.000 -0.423 0.000 1.263 431 F CB 0.079 38.817 39.000 -0.438 0.000 1.036 431 F HN -0.265 nan 8.300 nan 0.000 0.481 432 S N 0.994 116.216 115.700 -0.796 0.000 2.457 432 S HA 0.207 4.680 4.470 0.005 0.000 0.216 432 S C -0.372 173.994 174.600 -0.389 0.000 1.392 432 S CA -0.691 57.065 58.200 -0.740 0.000 1.102 432 S CB -1.232 61.512 63.200 -0.761 0.000 1.114 432 S HN 0.427 nan 8.310 nan 0.000 0.484 433 N N 3.648 122.163 118.700 -0.309 0.000 2.971 433 N HA 0.085 4.828 4.740 0.005 0.000 0.294 433 N C 0.368 175.799 175.510 -0.131 0.000 1.210 433 N CA -0.004 52.940 53.050 -0.177 0.000 1.157 433 N CB 0.103 38.494 38.487 -0.159 0.000 1.450 433 N HN 0.684 nan 8.380 nan 0.000 0.527 434 T N -1.635 112.860 114.554 -0.097 0.000 2.807 434 T HA 0.351 4.704 4.350 0.005 0.000 0.277 434 T C 1.236 175.920 174.700 -0.027 0.000 1.006 434 T CA -0.731 61.335 62.100 -0.058 0.000 1.006 434 T CB 1.415 70.257 68.868 -0.042 0.000 1.274 434 T HN 0.174 nan 8.240 nan 0.000 0.569 435 R N -0.748 119.744 120.500 -0.014 0.000 2.090 435 R HA 0.062 4.405 4.340 0.005 0.000 0.228 435 R C 2.225 178.518 176.300 -0.011 0.000 1.110 435 R CA 0.798 56.893 56.100 -0.008 0.000 0.973 435 R CB -0.713 29.589 30.300 0.003 0.000 0.869 435 R HN 0.453 nan 8.270 nan 0.000 0.440 436 L N 0.923 122.141 121.223 -0.008 0.000 2.079 436 L HA -0.148 4.195 4.340 0.005 0.000 0.210 436 L C 1.949 178.778 176.870 -0.067 0.000 1.081 436 L CA 1.795 56.599 54.840 -0.060 0.000 0.752 436 L CB -0.448 41.600 42.059 -0.018 0.000 0.896 436 L HN -0.015 nan 8.230 nan 0.000 0.433 437 S N -0.947 114.772 115.700 0.033 0.000 2.368 437 S HA -0.157 4.316 4.470 0.005 0.000 0.224 437 S C 1.839 176.468 174.600 0.048 0.000 1.029 437 S CA 1.011 59.273 58.200 0.103 0.000 0.988 437 S CB -0.201 63.070 63.200 0.118 0.000 0.838 437 S HN 0.530 nan 8.310 nan 0.000 0.462 438 Q N 0.807 120.613 119.800 0.009 0.000 2.079 438 Q HA -0.039 4.304 4.340 0.005 0.000 0.200 438 Q C 2.406 178.388 176.000 -0.029 0.000 0.974 438 Q CA 1.362 57.162 55.803 -0.004 0.000 0.840 438 Q CB -1.302 27.428 28.738 -0.014 0.000 0.898 438 Q HN 0.478 nan 8.270 nan 0.000 0.430 439 T N 1.740 116.267 114.554 -0.046 0.000 2.635 439 T HA -0.167 4.187 4.350 0.005 0.000 0.267 439 T C 2.027 176.716 174.700 -0.019 0.000 1.040 439 T CA 1.623 63.686 62.100 -0.062 0.000 1.156 439 T CB -0.226 68.629 68.868 -0.023 0.000 0.863 439 T HN 0.226 nan 8.240 nan 0.000 0.430 440 M N 0.298 119.856 119.600 -0.070 0.000 2.080 440 M HA -0.051 4.432 4.480 0.005 0.000 0.260 440 M C 2.336 178.625 176.300 -0.018 0.000 1.068 440 M CA 1.670 56.937 55.300 -0.056 0.000 1.109 440 M CB -0.635 31.816 32.600 -0.249 0.000 1.342 440 M HN 0.183 nan 8.290 nan 0.000 0.405 441 L N -0.463 120.757 121.223 -0.006 0.000 2.201 441 L HA -0.096 4.247 4.340 0.005 0.000 0.212 441 L C 2.636 179.517 176.870 0.019 0.000 1.105 441 L CA 0.981 55.834 54.840 0.020 0.000 0.775 441 L CB -0.954 41.141 42.059 0.059 0.000 0.913 441 L HN 0.402 nan 8.230 nan 0.000 0.440 442 G N -1.015 107.775 108.800 -0.015 0.000 2.433 442 G HA2 -0.283 3.680 3.960 0.005 0.000 0.216 442 G HA3 -0.283 3.680 3.960 0.005 0.000 0.216 442 G C 1.202 176.087 174.900 -0.024 0.000 1.186 442 G CA 0.836 45.900 45.100 -0.061 0.000 0.779 442 G HN 0.409 nan 8.290 nan 0.000 0.543 443 H N -0.301 118.822 119.070 0.088 0.000 2.352 443 H HA -0.063 4.496 4.556 0.005 0.000 0.299 443 H C 2.759 178.167 175.328 0.133 0.000 1.097 443 H CA 1.157 57.287 56.048 0.138 0.000 1.311 443 H CB -0.011 29.873 29.762 0.202 0.000 1.377 443 H HN 0.210 nan 8.280 nan 0.000 0.504 444 V N 0.174 120.207 119.914 0.199 0.000 2.332 444 V HA -0.254 3.869 4.120 0.005 0.000 0.248 444 V C 2.623 178.799 176.094 0.137 0.000 1.055 444 V CA 1.893 64.278 62.300 0.142 0.000 1.038 444 V CB -1.092 30.757 31.823 0.043 0.000 0.651 444 V HN 0.675 nan 8.190 nan 0.000 0.450 445 G N 0.051 108.908 108.800 0.095 0.000 2.433 445 G HA2 -0.185 3.778 3.960 0.005 0.000 0.216 445 G HA3 -0.185 3.778 3.960 0.005 0.000 0.216 445 G C 1.531 176.477 174.900 0.075 0.000 1.186 445 G CA 1.086 46.227 45.100 0.068 0.000 0.779 445 G HN 0.452 nan 8.290 nan 0.000 0.543 446 L N 0.573 121.844 121.223 0.080 0.000 1.976 446 L HA -0.114 4.230 4.340 0.005 0.000 0.209 446 L C 2.812 179.723 176.870 0.068 0.000 1.071 446 L CA 1.319 56.192 54.840 0.054 0.000 0.746 446 L CB -0.804 41.298 42.059 0.073 0.000 0.890 446 L HN 0.132 nan 8.230 nan 0.000 0.432 447 N N 0.559 119.391 118.700 0.221 0.000 2.094 447 N HA -0.243 4.501 4.740 0.005 0.000 0.191 447 N C 1.750 177.458 175.510 0.330 0.000 1.023 447 N CA 1.486 54.760 53.050 0.372 0.000 0.857 447 N CB -0.339 38.486 38.487 0.564 0.000 1.013 447 N HN 0.360 nan 8.380 nan 0.000 0.426 448 K N 0.858 121.448 120.400 0.316 0.000 2.026 448 K HA -0.024 4.299 4.320 0.005 0.000 0.208 448 K C 1.993 178.725 176.600 0.220 0.000 1.048 448 K CA 1.312 57.802 56.287 0.338 0.000 0.929 448 K CB -0.131 32.493 32.500 0.207 0.000 0.713 448 K HN 0.109 nan 8.250 nan 0.000 0.439 449 A N 0.637 123.511 122.820 0.090 0.000 1.940 449 A HA -0.152 4.171 4.320 0.005 0.000 0.219 449 A C 2.155 179.706 177.584 -0.055 0.000 1.176 449 A CA 2.124 54.173 52.037 0.019 0.000 0.631 449 A CB -0.670 18.317 19.000 -0.022 0.000 0.814 449 A HN 0.390 nan 8.150 nan 0.000 0.446 450 S N -1.547 114.031 115.700 -0.204 0.000 2.399 450 S HA -0.199 4.274 4.470 0.005 0.000 0.231 450 S C 1.533 175.925 174.600 -0.347 0.000 1.022 450 S CA 1.356 59.257 58.200 -0.499 0.000 0.983 450 S CB -0.445 62.033 63.200 -1.203 0.000 0.803 450 S HN 0.794 nan 8.310 nan 0.000 0.480 451 W N 1.843 123.158 121.300 0.024 0.000 2.409 451 W HA 0.058 4.721 4.660 0.005 0.000 0.299 451 W C 2.368 178.927 176.519 0.066 0.000 1.203 451 W CA 0.253 57.669 57.345 0.118 0.000 1.298 451 W CB -0.071 29.499 29.460 0.183 0.000 1.127 451 W HN 0.169 nan 8.180 nan 0.000 0.528 452 K N -0.128 120.427 120.400 0.259 0.000 2.026 452 K HA -0.097 4.226 4.320 0.005 0.000 0.208 452 K C 2.347 179.003 176.600 0.093 0.000 1.048 452 K CA 1.413 57.795 56.287 0.159 0.000 0.929 452 K CB -0.988 31.577 32.500 0.108 0.000 0.713 452 K HN 0.244 nan 8.250 nan 0.000 0.439 453 G N 1.926 110.742 108.800 0.028 0.000 2.440 453 G HA2 -0.216 3.747 3.960 0.005 0.000 0.218 453 G HA3 -0.216 3.747 3.960 0.005 0.000 0.218 453 G C 1.112 176.012 174.900 0.000 0.000 1.154 453 G CA 0.475 45.563 45.100 -0.020 0.000 0.767 453 G HN 0.161 nan 8.290 nan 0.000 0.552 454 L N 0.655 121.890 121.223 0.020 0.000 2.994 454 L HA 0.149 4.492 4.340 0.005 0.000 0.256 454 L C 1.497 178.444 176.870 0.129 0.000 1.315 454 L CA 0.057 54.937 54.840 0.066 0.000 1.143 454 L CB -0.342 41.777 42.059 0.100 0.000 1.530 454 L HN 0.406 nan 8.230 nan 0.000 0.422 455 Q N -0.895 118.962 119.800 0.095 0.000 1.776 455 Q HA 0.453 4.796 4.340 0.005 0.000 0.165 455 Q C -0.246 175.794 176.000 0.066 0.000 0.481 455 Q CA -0.729 55.133 55.803 0.098 0.000 0.634 455 Q CB 1.137 29.944 28.738 0.114 0.000 1.389 455 Q HN 0.210 nan 8.270 nan 0.000 0.203 456 R N 0.000 120.534 120.500 0.057 0.000 2.786 456 R HA 0.000 4.343 4.340 0.005 0.000 0.208 456 R CA 0.000 56.125 56.100 0.042 0.000 0.921 456 R CB 0.000 30.326 30.300 0.043 0.000 0.687 456 R HN 0.000 nan 8.270 nan 0.000 0.535